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# The Physical Conditions and Metal Enrichment of Low-Redshift Interstellar and Intergalactic Media: The Benefits of High-Resolution Ultraviolet Spectra

## 1. Introduction

QSO absorption lines provide a sensitive probe of the physical conditions and enrichment of the diffuse intergalactic medium as well as the interstellar media of galaxies. It is well know that at low redshifts, the critical absorption lines are all in the ultraviolet and must be observed from space. However, the need for high spectral resolution is not always fully appreciated. This poster presented several examples, from real data obtained with the Space Telescope Imaging Spectrograph (STIS), of the benefits of high-resolution spectroscopy for the study of QSO absorbers. Some of these examples are reproduced in this short contribution to illustrate the importance of high spectral resolution as we consider options for more powerful telescope/instrument combinations to follow in the footsteps of the Hubble Space Telescope. The data used for these demonstrations were obtained with the echelle modes of STIS, which provide the following resolutions: E140M $``$ $`R`$ = 46,000 (FWHM = 7 km s-1); E140H with the “Jenkins Slit” $``$ $`R`$ = 200,000 (FWHM = 1.5 km s-1).

Of course, the spectral resolution required depends on the nature of the measurement. For example, due to the lower mass of hydrogen, H I absorption lines are often much broader than their corresponding metal lines ($`b^2=2kT/m`$ for thermal broadening), and consequently the resolution requirements are more stringent for metals than for H I studies. Using E140M STIS data, Davé & Tripp (2001) showed that the majority of low$`z`$ H I Ly$`\alpha `$ lines have $`b>15`$ km s-1, i.e., well-resolved at E140M resolution. Therefore a resolving power $`R=\lambda /\mathrm{\Delta }\lambda `$ 20,000 is probably adequate for most H I measurements. Similarly, highly-ionized species such as O VI are often quite broad (e.g., Tripp et al. 2000; Tripp 2002) and may be sufficiently resolved at this resolution. However, the lower-ionization lines associated with O VI systems are often narrow and intricate (e.g., Tripp et al. 2000; Simcoe et al. 2002). To study the detailed component structure of metal lines (e.g., column densities and line widths of individual components), resolving power substantially better than 20,000 is often required. It is crucial to examine individual components to properly constrain the conditions of the gas and to study abundance patterns, which sometimes show remarkable variation from component to component (e.g., Ganguly et al. 1998).

## 2. The ISM of NGC4319

The sight line to the QSO Mrk 205 provides a useful example of the benefits of high resolution. This sightline passes through the interarm region of the foreground spiral galaxy NGC4319 at a projected distance of 2.8 $`h_{100}^1`$ kpc from the galaxy center (see Bowen et al. 1995 and references therein). Selected absorption lines due to the ISM of this spiral, recorded at the full 7 km s-1 E140M resolution, are shown in the left panels of Figure 1. At 7 km s-1 resolution, two components are readily apparent in the profiles of C I, O I, and Si II. The high ion (Si IV and C IV) profile components are remarkably similar, but not identical, to those of the low ions. $`R`$ = 46,000 is sufficient to constrain the component parameters for all of the species in Figure 1 except O I, where the two components are severely blended. Unfortunately, at $`R`$ = 20,000, much of this information is lost, as shown in the right panels of Figure 1. At this resolution, the O I line appears to be a single component, and moreover the various species appear to have rather different component structure. Two components are still apparent (albeit badly blended) in Si II and C I. However, attempting to fit two components to the $`R`$ = 20,000 Si II data leads to serious errors, as illustrated in Figure 2. The lower resolution is not sufficient to back out the correct parameters of the individual components. It is worth noting that the equivalent widths and total (i.e., integrated) column densities are correctly measured from the lower-resolution data, but the individual components are poorly constrained.

## 3. C I in Damped Ly$`\alpha `$ Absorbers

The component structure in Figures 1 and 2 is relatively simple. Figure 3 shows a more daunting example: Milky Way C I lines in the sight line to HD210839 ($`\lambda `$ Cep). Here $`R`$ = 20,000 is certainly insufficient, but with $`R`$ = 200,000 and coverage of many C I lines (i.e., broad wavelength coverage), the C I profiles can be effectively analyzed (Jenkins & Tripp 2001). The $`E(BV)`$ and $`N`$(H I) are substantially higher toward $`\lambda `$ Cep than in NGC4319, but C I lines have been detected in several damped Ly$`\alpha `$ QSO absorbers (e.g., Quast et al. 2002; Petitjean et al. 2002) that do have high H I column densities. For analysis of these systems, very high spectral resolution is paramount.

High resolution is expensive, and it is certain that compromises between resolution and throughput will be required in the design of the HST successor, based on the science drivers. In our experience, the resolution provided by the E140M echelle mode of STIS ($`R`$ 50,000) is adequate for a large fraction of the current questions about the IGM and ISM, but STIS can only observe the brightest targets. Ability to go deeper at this resolution would be highly valuable.

## References

Bowen, D. V., Blades, J. C., & Pettini, M. 1995, ApJ, 448, 634

Davé, R., & Tripp, T. M. 2001, ApJ, 553, 528

Ganguly, R., Churchill, C. W., & Charlton, J. C. 1998, ApJ, 498, L103

Jenkins, E. B., & Tripp, T. M. 2001, ApJS, 137, 297

Petitjean, P., Srianand, R., & Ledoux, C. 2002, MNRAS, 332, 383

Simcoe, R. A., Sargent, W. L. W., & Rauch, M., ApJ, in press

Tripp, T. M. 2002 in ASP Conf. Ser. 254, Extragalactic Gas at Low Redshift, eds. J. S. Mulchaey & J. T. Stocke, (San Francisco: ASP), 323

Tripp, T. M., Savage, B. D., & Jenkins, E. B. 2000, 534, L1

Quast, R., Baade, R., & Reimers, D. 2002, A&A, 386, 796


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# Electronic transport through domain walls in ferromagnetic nanowires: Co-existence of adiabatic and non-adiabatic spin dynamics

## I Introduction

A new kind of electronic devices taking advantage of the electron spin have been developed during the last years. The influence of the spin on electronic transport attracts considerable interest since early experiments in multi-layered magnetic structures have shown that the resistance is considerably increased in the case of an anti-parallel magnetization of the layers, as compared to a parallel configuration baibich ; binasch . This is at the base of the so-called Giant Magneto-Resistance (GMR), which is already used in the read-heads of commercial high performance hard-disks.

In magnetic configurations that are obtained when one substitutes the non-magnetic spacer layer between the ferromagnets by domain walls gregg , the effect of a magnetic domain wall on the electronic transport properties has become a subject of great interest. In particular, the effect of a single domain wall on the resistance of a ferromagnetic nanowire has been measured for electro-deposited cylindrical Co wires down to 35 nm in diameter ebels , and thin polycrystalline Co films having a thickness of 42 nm and a width down to 150 nm dumpich . The results of both experiments indicate that, besides negative contributions from the anisotropic magneto-resistance, the domain wall scattering yields a positive contribution to the resistance.

The prospect of interesting technological applications of magneto-electronic devices exploiting the spin degree of freedom of the electrons together with its importance from the fundamental point of view has strongly motivated theoretical studies of spin-dependent electronic transport.

Many efforts have been made in order to explain the electronic transport, in particular the enhancement of the magneto-resistance in these spin-dependent electronic devices. For example, a Boltzmann equation has been applied to study the resistance of multi-layered magnetic/non-magnetic structures when the spin-diffusion length is larger than the mean free path valet . While the electronic spin is expected to follow adiabatically a very slowly varying magnetization stern , the deviations from this adiabatic behavior, which are due to the finite length of the domain wall, lead to a so-called mistracking of the spin, and result in a GMR-like enhancement of the magneto-resistance in multi-domain wall configurations gregg . Including spin-dependent scattering, the mistracking and the resulting magneto-resistance have been calculated for such a system, within the so-called two-band model levy , which consists in a simplification of the complicated band structure of a ferromagnetic metal.

An outstanding problem in magnetism is a fully consistent description of transport and thermal properties in terms of electronic states calculated from first principles. Despite remarkable progress in the past twenty years, such a description does not yet exist in a form suitable for predicting features such as domain wall structures in non-equilibrium situations. As such, it is reasonable to search for suitably simplified model descriptions that capture the essence of the important physics involved. In the present case, a two-band model is useful for the study of how the geometrical characteristics of a magnetic domain wall affect electron transport. We make a distinction between spatially extended electronic states that contribute strongly to conduction and more localized states that contribute strongly to the formation of local magnetic moments. For the transition metals, this model assumes that exchange correlations between electrons in primarily $`d`$-like orbitals are largely responsible for the formation of magnetic moments leading to the microscopic magnetization. The $`s`$-like orbitals contribute much less strongly to the magnetization and instead interact relatively weakly with the local moments via a contact interaction term. These types of $`s`$-$`d`$ interaction models have proven very useful in the past for discussions of indirect exchange interactions in magnetic transition metal multilayers.

In our work we therefore assume that the domain wall represents a stable magnetic state with an energy above the ferromagnet ground state. The exact shape and dimensions of the wall are determined by exchange correlation energies and spin orbit interactions primarily affecting electrons associated with the magnetization of the wall. These interactions are small perturbations on the conduction electron states, and the interaction between conduction electrons and the domain wall is represented by a simple contact potential. In a single electron picture, the wall appears as a spatially varying spin dependent potential for the conduction electrons. The magnitude of the splitting between the spin up and spin down potentials is taken as a free parameter that is related to the exchange correlation energy of the electrons involved in forming the wall, and the contact potential describing interaction of conduction electrons with the effective potential associated with the wall structure. In the following we refer to this contact potential between conduction electrons and the magnetization as an ’exchange interaction’ although it is quite distinct from the exchange interaction used to parameterize the interactions leading to magnetic ordering.

In thin ballistic quantum wires and narrow constrictions or point contacts, the lateral confinement of the electronic wave-functions leads to the emergence of quantized transport channels. As a consequence, the conductance is quantized and exhibits steps of $`e^2/h`$ as a function of the Fermi energy wees ; wharam . Nakanishi and Nakamura nakanishi  considered the conductance of very narrow quantum wires including the effect of a domain wall. A perturbative approach allowed them to study the effect of a very short domain wall on the conductance steps. Imamura and collaborators imamura  calculated the conductance of a point contact connecting two regions of a ferromagnet having parallel or anti-parallel magnetization directions. Within an $`sd`$ two-band model, they numerically obtained a non-monotonic dependence of the domain wall contribution to the resistance on the width of the point contact.

There have been attempts to compare different approaches to the calculation of the domain wall magneto-resistance (DWMR), which point towards the importance of including more realistic band structures. In the ballistic case, van Hoof and collaborators hoof  calculated the DWMR for an adiabatic model where the magnetization direction changes very slowly along the wire, using an extension of the standard band structure calculation to include an infinite spin spiral, as well as a “linear” model, where the magnetization turns in a finite region at a constant rate. These two approaches yield a much larger effect than a two-band model, where corrections with respect to an infinitely long domain wall are calculated. On the other hand, first principle calculations for the case of abrupt magnetization interfaces yield a DWMR which is orders of magnitude larger than for the other models that take into account realistic domain wall lengths.

It then seems necessary to develop more accurate treatments within the two-band model in order to understand the crossover from the abrupt domain wall situation to the adiabatic regime. Since we are working with nanowires, obvious transverse quantization effects appear, which are more easily tractable within a two-band model. Moreover, the two-band model allows to easily obtain the transmission coefficients with and without spin flip, making it possible to study the mistracking effect in finite length domain walls and its GMR-like consequences. Finally, given the typical experimental parameters, it would be important to go beyond the ballistic limit. Taking into account disorder within a two-band model seems much more doable than in the framework of a band structure calculation.

In this paper, we study the effect of a domain wall on the conductance of a nanowire within the two-band model, comparing different shapes and sizes of the domain wall. Focusing on the contribution of the spin-dependent scattering of the domain wall, we do not consider material-dependent contributions to the resistance like the anisotropic magneto-resistance.

After presenting our model in section II, we consider the perturbative regime of weak spin coupling induced by the domain wall in section III. From a comparison of different domain wall shapes, we shall extract the relevant parameters governing the transmission through the domain wall with and without spin-flip processes. While this applies to short domain walls, in section IV we study the transport in the general case of a strong spin coupling induced by the domain wall, which allows to treat domain walls of arbitrary length. We present the deviations from the full transmission with spin rotation following the local magnetic structure expected for infinitely long domain walls, which is due to finite domain wall length, and treat the most interesting crossover regime. This case is relevant since typical experiments ebels ; dumpich  are far from the thin wall regime, but not really in the adiabatic limit in which the length of the domain walls is large.

## II Model

We consider a wire along the $`z`$ axis with a domain wall, and choose the origin ($`z=0`$) in the middle of the wall (see Fig. 1). As explained above, we work within the two-band model, where the $`d`$ electrons are responsible for the magnetization and the current is carried by the $`s`$ electrons. Therefore, we write for the latter an effective Hamiltonian

$$H=\frac{\mathrm{}^2}{2m}^2+\frac{\mathrm{\Delta }}{2}\stackrel{}{f}(\stackrel{}{r})\stackrel{}{\sigma },$$
(1)
where $`\mathrm{\Delta }`$ is the spin splitting of the $`s`$ electrons due to the exchange coupling with the $`d`$ electrons and $`\stackrel{}{\sigma }`$ is the vector of the Pauli matrices. The unit vector $`\stackrel{}{f}`$ represents the direction of the local magnetization. Its functional dependence describes the shape of the domain wall. The lateral confinement present in a nanowire may have a considerable influence on this shape, leading to domain walls which are altered as compared to the case of bulk domain walls dumpich ; bruno ; prejbeanu1 ; prejbeanu2 ; hausmanns . In addition, a spin-polarized current through the domain wall creates a torque which can alter its shape waintal . Working in the linear response regime of low current, we do not need to take into account this back-action of the conduction electrons on the magnetic structure.

Assuming that the magnetization only depends on $`z`$, we will therefore be interested in comparing different functional forms of the kind $`\stackrel{}{f}=\{f_x(z),0,f_z(z)\}`$. This choice does not imply a loss of generality and corresponds to a so-called “Néel wall”, where the magnetization is parallel to the wire axis in the leads far from the domain wall (arrows in Fig. 1), and turns inside the $`x`$$`z`$ plane parallel to this wire axis when going through the wall.

The assumption $`\stackrel{}{f}(\stackrel{}{r})=\stackrel{}{f}(z)`$ allows us to separate the transverse and longitudinal parts of the Hamiltonian (1). The transverse quantization gives rise to transport channels with quantum numbers $`n_1`$ and $`n_2`$, and an energy $`E_{n_1,n_2}`$. The density of channels $`\rho =2\pi mA/\mathrm{}^2`$ (where $`A`$ is the cross-section of the transverse area of the wire) is equal to that of a two-dimensional system, and thus independent of the energy and the shape of the cross-section. For the example of a wire with a square cross-section of side $`w`$, we have

$$E_{n_x,n_y}=\frac{\mathrm{}^2}{2m}\left(\left(\frac{\pi n_x}{w}\right)^2+\left(\frac{\pi n_y}{w}\right)^2\right).$$
(2)
Far away from the domain wall, the orbital parts of the eigenstates are products of transverse channels and longitudinal plane waves. Since $`lim_{z\pm \mathrm{}}f_z(z)=\pm 1`$, the associated eigenenergies for spin up are

$$E_{}=E_{n_1,n_2}+\frac{\mathrm{}^2k_z^2}{2m}\pm \frac{\mathrm{\Delta }}{2},$$
(3)
while for spin down we have

$$E_{}=E_{n_1,n_2}+\frac{\mathrm{}^2k_z^2}{2m}\frac{\mathrm{\Delta }}{2}.$$
(4)
The domain wall leads to the scattering of these states and the conductance (in units of $`e^2/h`$) is given by the Landauer formula

$$g=\underset{n_1,n_2}{}\underset{\sigma ,\sigma ^{}}{}T_{n_1,n_2}^{\sigma ,\sigma ^{}}(E_\text{F}),$$
(5)
where the sum is done over the occupied channels. $`T_{n_1,n_2}^{\sigma ,\sigma ^{}}`$ is the transmission coefficient in the channel $`(n_1,n_2)`$, for scattering of electrons with spin $`\sigma `$ into spin $`\sigma ^{}`$. Such a coefficient only depends on the longitudinal energy

$$ϵ=E_\text{F}E_{n_1,n_2}$$
(6)
as

$$T_{n_1,n_2}^{\sigma ,\sigma ^{}}(E_\text{F})=T^{\sigma ,\sigma ^{}}(ϵ).$$
(7)
Therefore, for each channel $`(n_1,n_2)`$, we are left with an effective one-dimensional problem at energy $`ϵ`$.

In order to determine the transmission probability $`T^{\sigma ,\sigma ^{}}(ϵ)`$, we write the spinor wave-function in the up-down basis (with fixed, $`z`$-independent spin orientations) as

$$|\psi (z)=\varphi _{}(z)|z,+\varphi _{}(z)|z,,$$
(8)
where $`|z,`$ has to be interpreted as the tensor product of the position eigenvector $`|z`$ and the spin up state $`|`$. The Schrödinger equation with the Hamiltonian (1) leads to a system of coupled differential equations for the components $`\varphi _{}(z)`$ and $`\varphi _{}(z)`$:

$$\frac{d^2}{dz^2}\varphi _{}+\frac{2m}{\mathrm{}^2}\left(ϵ\frac{\mathrm{\Delta }}{2}f_z\right)\varphi _{}=\frac{2m}{\mathrm{}^2}\frac{\mathrm{\Delta }}{2}f_x\varphi _{}$$
(9a)
$$\frac{d^2}{dz^2}\varphi _{}+\frac{2m}{\mathrm{}^2}\left(ϵ+\frac{\mathrm{\Delta }}{2}f_z\right)\varphi _{}=\frac{2m}{\mathrm{}^2}\frac{\mathrm{\Delta }}{2}f_x\varphi _{}.$$
(9b)
While the term containing $`f_z`$ plays the role of a spin-dependent potential, the transverse component $`f_x`$ of the wall profile is responsible for the coupling between the spinor components $`\varphi _{}`$ and $`\varphi _{}`$. The scattering solutions of Eq. (9) are then needed to calculate the transmission coefficients, and therewith the conductance through the domain wall.

For the extreme case of an abrupt domain wall, when $`f_z`$ has a jump from $`1`$ to $`1`$, the right-hand-side of Eqs. (9) vanishes, and spin up and spin down electrons remain uncoupled. The only effect of the discontinuity of $`f_z`$ is a spin-dependent potential step of height $`\pm \mathrm{\Delta }`$ for spin up/down electrons. Incoming spin up electrons having longitudinal energy $`ϵ<\mathrm{\Delta }/2`$ cannot overcome this step and are reflected with probability one. Since the density of conduction channels is independent of the energy for wires having a two-dimensional cross-section, this mechanism blocks a fraction $`\mathrm{\Delta }/2E_\mathrm{F}`$ of the conduction channels wsj\_moriond , all of which exhibit perfect transmission in the absence of the domain wall. If one neglects the effect of the potential step on electrons having higher longitudinal energy ($`ϵ>\mathrm{\Delta }/2`$), this channel blocking mechanism leads to a relative change in conductance

$$\frac{\delta g}{g}=\frac{\mathrm{\Delta }}{2E_\mathrm{F}},$$
(10)
due to the presence of the domain wall. Taking into account the spin conserving reflections for $`ϵ>\mathrm{\Delta }/2`$ leads falloon  (in the limit $`E_\mathrm{F}\mathrm{\Delta }`$) to an increase of the effect by a factor $`4/3`$.

The precise shape of the actual domain wall present in an experimental measurement (which is very difficult to know) would in principle be needed to determine the scattering states. In addition, it is not possible to find an analytical solution of Eqs. (9) for arbitrary domain walls. This is why we introduce various models of a domain wall, and approximate analytical, as well as numerical calculations.

In the bulk, when the magnetization always remains parallel to the domain wall, we have the so-called Bloch walls, whose shape was originally calculated by minimizing the total free energy in the thermodynamic limit landau . In this case, $`\stackrel{}{f}(\stackrel{}{r})`$ is given by

$$\stackrel{}{f}(z)=\{\mathrm{tanh}\left(\frac{z}{\lambda }\right),\mathrm{sech}\left(\frac{z}{\lambda }\right),0\},$$
(11)
where $`\lambda `$ is the length scale of the domain wall. The lateral confinement present in a nanowire will certainly alter the previous functional form of $`\stackrel{}{f}`$. Moreover, an easy magnetization axis in the direction of the nanowire will result in a Néel wall, modified by the transverse confinement. Such effects have been recently discussed in the literature prejbeanu1 ; prejbeanu2 ; hausmanns .

The variety of possible domain wall structures motivates us to consider different domain wall profiles: linear, trigonometric and extended (defined below), in order to determine the influence of the domain wall shape on the conductance of the wire. As we will see below, while most of the effects are not very sensitive to the details of the wall, the signature of the particular domain wall appears in some regimes.

A possible starting point is to assume that the Néel-like confined domain wall has components with the same functional form as in Eq. (11). In this case we will consider the “extended” domain wall defined by the magnetization direction

$$\stackrel{}{f}^{(\mathrm{ex})}(z)=\{\mathrm{sech}\left(\frac{z}{\lambda }\right),0,\mathrm{tanh}\left(\frac{z}{\lambda }\right)\}.$$
(12)
As compared with the situation of a Bloch wall, this leads to a permutation of the spatial variables in Eqs. (9), and does not change the results for the transmission coefficients. This is why in the limit of high electron energy we can compare our results with the ones of Cabrera and Falicov cabrera , who considered Bloch domain walls.

In the case of weak coupling between the spin up and down states described by Eq. (9) and short domain walls it is reasonable to approximate $`f_z`$ in the wall profile with a linear function of position

$$\stackrel{}{f}^{(\mathrm{lin})}(z)=\{\begin{array}{cc}\{\sqrt{1(z/\lambda )^2},\mathrm{\hspace{0.33em}0},z/\lambda \},& \mathrm{for}|z|<\lambda \hfill \\ \{\mathrm{\hspace{0.33em}0},\mathrm{\hspace{0.33em}\hspace{0.33em}0},\mathrm{sgn}(z)\},& \mathrm{for}|z|\lambda .\hfill \end{array}$$
(13)
The semi-circle form of the coupling term $`f_x`$ in this “linear” wall ensures that $`|\stackrel{}{f}(z)|^2=1`$. This is an important difference as compared to our previous work wsj\_moriond , where the conservation of the absolute value of the magnetization was not respected. The above constraint has only quantitative consequences in the short wall limit which play a role when comparing different wall profiles, but becomes crucial for longer domain walls in the adiabatic regime.

For an arbitrary domain wall, the extension of the standard recursive Green function method lee ; pastawski  to take into account the spin degree of freedom (in a tight binding setup) allows us to calculate the transmission and reflection coefficients $`T_{}`$, $`T_{}`$, $`R_{}`$ and $`R_{}`$.

The case of a “trigonometric” domain wall

$$\stackrel{}{f}^{(\mathrm{tri})}(z)=\{\begin{array}{cc}\{\mathrm{cos}\frac{\pi z}{2\lambda },\mathrm{\hspace{0.33em}0},\mathrm{sin}\frac{\pi z}{2\lambda }\},& \mathrm{for}|z|<\lambda \hfill \\ \{\mathrm{\hspace{0.33em}0},\mathrm{\hspace{0.33em}\hspace{0.33em}0},\mathrm{sgn}(z)\},& \mathrm{for}|z|\lambda \hfill \end{array}$$
(14)
admits an exact solution for the wave-function inside the domain wall brataas  which has recently been used to calculate the torque that is due to a spin-polarized current waintal . We use the exact solution to determine the scattering properties of the domain wall. Details are presented in Appendix A.

By comparing with this exact analytic solution we checked the accuracy of the numerical method, as well as the absence of lattice effects for the parameters that we work with.

## III Weak coupling

The problem can be treated at the analytical level when the differential equations (9) are only weakly coupled. This is the case when the domain wall (in which the spin-flip terms $`f_x`$ are non-zero) is very short, or when the longitudinal energy of the electron is very high such that the transmitted electrons spend only a short time inside the domain wall region.

Then, we treat the system of coupled differential equations (9) iteratively, considering the spin-flip terms on the right-hand-side as a perturbation. Within this approach, the solution to the homogeneous differential equation (9a) (in which the spin-flip terms induced by $`f_x`$ are set to zero) is injected in the spin-flip term of the second differential equation (9b). This method was used in Ref. \[wsj\_moriond, \], where a mechanism of channel blocking by a domain wall was proposed as a source of resistance in short ferromagnetic quantum wires. The starting point of this approach, which we present here for the example of a linear domain wall as described by (13), is an incoming majority (spin-up) electron from the left $`\varphi _{}^\mathrm{H}`$, and $`\varphi _{}^\mathrm{H}=0`$. Outside the domain wall region, $`\varphi _{}^\mathrm{H}`$ reads

$`\varphi _{}^\mathrm{H}(z)=`$ $`e^{ikz}+r_{}e^{ikz}`$ $`\text{for}z<\lambda `$ (15a)
$`\varphi _{}^\mathrm{H}(z)=`$ $`t_{}e^{ik^{}z}`$ $`\text{for}z>\lambda ,`$ (15b)
with the wave-numbers

$`k`$ $`=`$ $`\sqrt{{\displaystyle \frac{2m}{\mathrm{}^2}}\left(ϵ+{\displaystyle \frac{\mathrm{\Delta }}{2}}\right)}`$ (16a)
$`k^{}`$ $`=`$ $`\sqrt{{\displaystyle \frac{2m}{\mathrm{}^2}}\left(ϵ{\displaystyle \frac{\mathrm{\Delta }}{2}}\right)}.`$ (16b)
For $`\lambda <z<\lambda `$, the homogeneous solution of Eq. (9a) is

$`\varphi _{}^\mathrm{H}(z)`$ $`=`$ $`\alpha \mathrm{Ai}\left[p^{2/3}\left({\displaystyle \frac{2ϵ}{\mathrm{\Delta }}}+{\displaystyle \frac{z}{\lambda }}\right)\right]`$ (17)
$`+`$ $`\beta \mathrm{Bi}\left[p^{2/3}\left({\displaystyle \frac{2ϵ}{\mathrm{\Delta }}}+{\displaystyle \frac{z}{\lambda }}\right)\right]`$
with the usual Airy functions Ai and Bi, and the dimensionless parameter $`p`$ defined by

$$p=\left(\frac{m}{\mathrm{}^2}\mathrm{\Delta }\right)^{1/2}\lambda =\left(\frac{\mathrm{\Delta }}{2E_\text{F}}\right)^{1/2}k_\text{F}\lambda .$$
(18)
The coefficients $`\alpha `$ and $`\beta `$, as well as $`t_{}`$ and $`r_{}`$, are obtained from the matching of the expressions (15) and (17) at $`z=\pm \lambda `$. For $`ϵ<\mathrm{\Delta }/2`$, we have imaginary $`k^{}`$. The transmission without spin-flip is zero and $`|r_{}|=1`$. For $`ϵ>\mathrm{\Delta }/2`$, the transmission without spin-flip is finite.

The first-order correction from the spin-conserving scattering is then obtained by injecting $`\varphi _{}^\mathrm{H}`$ as the inhomogeneous term in the differential equation (9b) for $`\varphi _{}`$. Since we do not have incoming spin-down electrons, outside the domain wall region we take the outgoing plane waves

$`\varphi _{}^{(1)}(z)=`$ $`r_{}e^{ik^{}z}`$ $`\text{for}z<\lambda `$ (19a)
$`\varphi _{}^{(1)}(z)=`$ $`t_{}e^{ikz}`$ $`\text{for}z>\lambda .`$ (19b)
For $`\lambda <z<\lambda `$ the general solution can be written as a linear combination of Airy functions plus a particular solution $`\varphi ^\text{p}(z)`$

$`\varphi _{}^{(1)}(z)`$ $`=`$ $`\alpha _1\mathrm{Ai}\left[p^{2/3}\left({\displaystyle \frac{2ϵ}{\mathrm{\Delta }}}+{\displaystyle \frac{z}{\lambda }}\right)\right]`$ (20)
$`+`$ $`\beta _1\mathrm{Bi}\left[p^{2/3}\left({\displaystyle \frac{2ϵ}{\mathrm{\Delta }}}+{\displaystyle \frac{z}{\lambda }}\right)\right]+\varphi ^\text{p}(z).`$
Spin-flip processes are now included in the description, and electrons undergoing a spin-flip can be transmitted even for energies $`ϵ<\mathrm{\Delta }/2`$. The parameters $`\alpha _1`$ and $`\beta _1`$ and the coefficients $`t_{}`$ and $`r_{}`$ are determined from the matching of (19) and (20).

### III.1 Long wavelength limit

In the limit of a short wall, when the wavelength of the incoming electron is much longer than the domain wall, the linear approximation of the Airy functions allows us to write for $`ϵ>\mathrm{\Delta }/2`$

$`T_{}`$ $`=`$ $`|t_{}|^2={\displaystyle \frac{4kk^{}}{(k+k^{})^2+4(\lambda kk^{})^2}}`$ (21a)
$`R_{}`$ $`=`$ $`|r_{}|^2={\displaystyle \frac{(kk^{})^2+4(\lambda kk^{})^2}{(k+k^{})^2+4(\lambda kk^{})^2}}.`$ (21b)
Obviously, for $`\lambda 0`$ we recover the well-known results for a step potential merzbacher .

For $`ϵ<\mathrm{\Delta }/2`$, the transmission probability with spin-flip is given by

$$T_{}=|t_{}|^2=C^2p^2\left(1+\frac{2ϵ}{\mathrm{\Delta }}\right).$$
(22)
For $`ϵ>\mathrm{\Delta }/2`$,

$$T_{}=4C^2p^4\frac{4(x^21)+p^2(x+1)(\frac{2}{3}(x1)1/p^2)^2}{\left((\sqrt{x+1}+\sqrt{x1})^2+4p^2(x^21)\right)^2}$$
(23)
is obtained, with $`x=2ϵ/\mathrm{\Delta }`$ and the prefactor $`C`$ defined by

$$C=\frac{1}{\lambda }_{\mathrm{}}^{\mathrm{}}\text{d}zf_x(z).$$
(24)
In Fig. 2 (a) we show $`T_{}`$ from Eqs. (22) and (23) as a function of $`2ϵ/\mathrm{\Delta }`$, together with numerical calculations for three different values of $`p`$. We can see an excellent agreement for the smallest values of $`p`$. When the value of $`p`$ is increased, deviations appear first at energies close to $`\mathrm{\Delta }/2`$. These features are consistent with the fact that the linear approximation of the Airy functions is justified in the small $`p`$ limit, and becomes increasingly better for small energies.

The total transmission $`T=T_{}+T_{}`$ (Fig. 2 (b)) is dominated by the large transmission without spin-flip for $`ϵ>\mathrm{\Delta }/2`$. This feature justifies the “channel blocking” picture proposed for short domain walls in Ref. \[wsj\_moriond, \], where the presence of the wall suppresses almost completely the transmission at energies $`ϵ<\mathrm{\Delta }/2`$ ($`T_{}`$ is only a small correction for $`ϵ<\mathrm{\Delta }/2`$ and negligible for $`ϵ\mathrm{\Delta }/2`$). Neglecting what happens for $`ϵ>\mathrm{\Delta }/2`$, we have $`\delta g/g=(1+(Cp)^2)\mathrm{\Delta }/2E_\mathrm{F}`$.

In the limit of short domain walls, we have found that the dependence of the transmission coefficients on the shape of the wall is only through the integral over $`f_x`$ which enters in the prefactor $`C`$. For the linear, trigonometric and extended domain walls, $`C`$ takes the values $`\pi /2`$, $`4/\pi `$ and $`\pi `$, respectively. Such a scaling is shown in Fig. 3, where the transmissions $`T_{}`$ divided by the coupling strength $`(Cp)^2`$ for the different domain wall shapes coincide for all energies, except those close to $`\mathrm{\Delta }/2`$.

### III.2 Short wavelength limit

The perturbative approach is not only applicable for short walls and low energies (as in section III.1), but for general domain wall parameters as well, provided that $`ϵ(\mathrm{\Delta }\lambda /\mathrm{})^2/m`$. That is, when the time that the electron spends inside the domain wall is much shorter than the spin precession period, and therefore the spin-flips are very unlikely. In this limit, the WKB approximation of the scattering wave-functions for the linear domain wall model (Eq. (13)) yields the reflection and transmission coefficients

$`R_{}`$ $`=`$ $`\left({\displaystyle \frac{\mathrm{\Delta }}{4ϵ}}\right)^2{\displaystyle \frac{\mathrm{sin}^2(2k\lambda )}{(2k\lambda )^2}}`$ (25)
$`R_{}`$ $`=`$ $`\left({\displaystyle \frac{C\mathrm{\Delta }}{8ϵ}}\right)^2\mathrm{sin}^2(2k\lambda )`$ (26)
$`T_{}`$ $`=`$ $`\left({\displaystyle \frac{C\mathrm{\Delta }}{8ϵ}}\right)^2(2k\lambda )^2`$ (27)
$`T_{}`$ $`=`$ $`1R_{}R_{}T_{}.`$ (28)
Thus, for energies $`ϵ\mathrm{\Delta }`$ all scattering coefficients, except the transmission without spin-flip, are very small. Therefore, in first approximation we can neglect the effect of the domain wall for electrons with high longitudinal energies. The conductance associated with the domain wall is then determined by the low-energy electrons wsj\_moriond . The algebraic decay in $`\mathrm{\Delta }/ϵ`$ is less pronounced than the exponential suppression obtained by Cabrera and Falicov cabrera . Such a difference arises from the sharp edges at $`z=\pm \lambda `$ in the linear domain wall model we used for this calculation.

## IV Strong coupling

If we are interested in energies $`ϵ\mathrm{\Delta }/2`$ and not necessarily short walls, the previous picture has to be modified. The linear approximation and the perturbative treatment (involving only one spin-flip) in the wall region are no longer justified. Beyond the perturbative regime, the detailed shape of the domain wall might become relevant.

In Fig. 4, we present $`T_{}`$ and $`R_{}`$ as a function of the coupling strength for different domain wall shapes and an energy of the order of $`\mathrm{\Delta }/2`$. As discussed in the previous section, it is for these energies that a dependence on the detailed shape of the domain wall appears first when departing from the weak coupling limit ($`Cp1`$). We can see from Fig. 4 that the transmissions (reflections) for the different domain wall shapes coincide for small values of $`Cp`$. Even for stronger couplings, the different models do not show very important differences in their behaviors. The only apparent difference are oscillations of the transmission coefficients as a function of $`p`$, which occur at intermediate $`p`$ for linear and trigonometric domain walls. The origin of these oscillations is due to the edges of the domain wall region leading to Fabry-Perot like interferences. For a smooth domain wall structure such as the extended domain wall, the oscillations are absent. On the other hand, and as expected, $`T_{}1`$ for all shapes in the limit of large $`p`$.

It is the limit of infinite domain wall length where the spin follows adiabatically the orientation of the local magnetization stern , corresponding to a rotation from spin up to spin down in the external basis of fixed spin orientations. Electrons are transmitted with probability one through the wall, therefore $`T_{}=1`$ and $`T_{}=R_{}=R_{}=0`$. In this limit the detailed shape of a domain wall, having slow spatial spin rotation, is irrelevant. The adjustment of the spin to the direction of the local magnetization requires an infinite number of spin-flips (in the fixed basis), and obviously cannot be described by taking into account a small number of spin-flips as in the perturbative approach used for short domain walls. The condition for the local adjustment is that the Larmor precession of the spin around the local magnetization is much faster than the rotation of the local magnetization viewed by the traveling electron stern . This condition of adiabaticity translates into $`\mathrm{\Delta }(h/\lambda )\sqrt{ϵ/m}`$.

We then see that the adiabatic condition strongly depends on the longitudinal kinetic energy of the electrons. In a quantum wire, at a finite value of $`\lambda `$, electrons with low longitudinal velocity are essentially adiabatic, while the channels with low transverse quantum numbers can be highly non-adiabatic. In calculating the conductance of a ferromagnetic quantum wire, we have to take into account the co-existence of adiabatic (low longitudinal energy) and non-adiabatic (high longitudinal energy) electrons. It then seems important to work out the crossover between the short wall and adiabatic limits, for different shapes of the domain wall.

For an intermediate value of $`p`$ in the case of an extended domain wall, Fig. 5 shows that the behavior for $`ϵ<\mathrm{\Delta }/2`$ is radically different from the weak coupling case of section III. The weak coupling result of Eq. (22) is only valid at extremely low energies, and the $`T_{}`$ approaches one (adiabatic behavior) for longitudinal energies considerably lower than the step height. Above $`\mathrm{\Delta }/2`$, $`T_{}`$ decreases monotonously with energy, returning to the weak coupling regime in the limit of large $`ϵ`$. At the same time, $`T_{}`$ increases towards one and $`T`$ remains very close to perfect transmission for all energies.

Thus, almost all of the electrons with energy $`ϵ>\mathrm{\Delta }/2`$ are transmitted. However, while the spin of the transmitted electrons is changed by the domain wall for low $`ϵ`$ and high $`p`$, the spin of electrons having high $`ϵ`$ in domain walls of low $`p`$ remains unaffected by the wall (see also Fig. 2 (a)). Therefore, in calculating the effect of the domain wall on the quantum conductance the modes with longitudinal energies in the interval $`(\mathrm{\Delta }/2,\mathrm{\Delta }/2)`$ are most relevant wsj\_moriond .

The conductance for the ideal ballistic case given in Eq. (5) is obtained by summing over all conductance channels. Fig. 6 shows an example of the resulting behavior for the difference in conductance between the cases without and with domain wall (normalized to the conductance without domain wall), as a function of the domain wall parameter $`p`$. We can see that the channel blocking effect due to the presence of the domain wall is rapidly suppressed upon increase of the coupling. Similar results have recently been obtained using a different numerical approach falloon .

## V Summary and Conclusions

The effect of a single domain wall on the electronic transport in a ferromagnetic nanowire has been studied systematically in various parameter regimes. The domain wall leads to a coupling of spin up and spin down electrons in the conduction channels, which is proportional to the exchange energy of the conduction electrons and the length of the wall.

For an abrupt domain wall the step in the effective potential felt by the conduction electrons blocks the transmission of channels with low longitudinal energy. In the weak coupling limit, a perturbative approach is possible, leading to the lowest order correction to perfect channel blocking. In this case, the detailed shape of the domain wall is not relevant, and the transmission coefficients scale with the coupling strength. For a very long domain wall the spin of the electrons follows adiabatically the local effective magnetization and the conductance is unaffected by the domain wall, independently of its shape.

The intermediate coupling regime is most relevant for the domain walls that can be investigated experimentally. We have shown that the degree of adiabaticity of electrons at the Fermi energy strongly depends on their longitudinal kinetic energy. While the spin of electrons with low longitudinal energy essentially behaves adiabatically, the spin of electrons with high longitudinal energy is practically unaffected by the domain wall. The crossover between these two behaviors, as a function of the longitudinal energy of the electrons, has to be taken into account in calculating the conductance of the quantum wire.

Our analysis has been based on coherent scattering at the domain wall, which is connected to perfect leads. However, in realistic situations, the domain wall is not connected to scattering-free regions. The imperfections and impurities at both sides of the wall give rise to elastic scattering, which may be different for the two spin directions of the electrons. Though these coherent effects can in principle be taken into account in a scattering approach, such a coherent picture is not sufficient for wires which are longer than the phase coherence length. Since this is the case in typical experiments, we need in addition to take into account inelastic processes (like electron-phonon or spin-magnon scattering). The length of the leads over which the spin of the electrons is conserved can then be described phenomenologically by classical spin-dependent resistors imry . In this situation, the important part of the electrons which do not undergo spin-flip processes leads to an increase of the resistance due to the GMR mechanism. This picture is likely to be representative of the experimental situations \[ebels, ; dumpich, \]. More experimental and theoretical work concerning the various relaxation rates will be necessary to establish a complete quantitative understanding of the phenomenon.

###### Acknowledgements.

We thank P. Falloon, H. Pastawski and X. Waintal for very useful discussions. In addition, we are grateful to H. Pastawski for crucial help in the implementation of the numerical method, and to X. Waintal for drawing our attention to the exact solution for the spin spiral of Ref. brataas, . This work received financial support from the European Union within the RTN program (Contract No. HPRN-CT-2000-00144). V.G. thanks the French Ministère délégué à la recherche et aux nouvelles technologies and the Center for Functional Nanostructures of the Deutsche Forschungsgemeinschaft (project B2.10) for support.

## Appendix A Exact solution for the trigonometric domain wall

A particularly instructive case is that of a trigonometric domain wall (Eq. (14)) since an exact solution for the wave function inside the domain wall region can be obtained brataas . Here we extend this approach to a scattering situation by matching the inner solutions with plane waves, which allows us to calculate the transmission and reflection amplitudes.

In addition to the external spin basis $`\{|z,,|z,\}`$, it is useful to introduce a local spin basis $`\{|z,^\mathrm{L},|z,^\mathrm{L}\}`$, which corresponds to spin orientations parallel and anti-parallel to the (rotating) local magnetization direction $`\stackrel{}{f}(z)`$, leading to

$$\left(\begin{array}{c}|z,^\mathrm{L}\\ |z,^\mathrm{L}\end{array}\right)=R(z)\left(\begin{array}{c}|z,\\ |z,\end{array}\right)$$
(29)
where the spin rotation matrix is given by

$$R(z)=\left(\begin{array}{cc}\mathrm{cos}(az+\pi /4)& \mathrm{sin}(az+\pi /4)\\ \mathrm{sin}(az+\pi /4)& \mathrm{cos}(az+\pi /4)\end{array}\right)$$
(30)
with $`a=\pi /4\lambda `$. For $`z=\lambda `$, $`R`$ is simply the identity matrix (the local rotating basis coincides with the fixed one), and putting $`z=\lambda `$ corresponds to exchanging the spin directions between the local and fixed bases.

Inserting the spinor

$$|\psi (z)=\varphi _{}^\mathrm{L}(z)|z,^\mathrm{L}+\varphi _{}^\mathrm{L}(z)|z,^\mathrm{L}$$
(31)
into the Schrödinger equation corresponding to the Hamiltonian (1), we obtain

$$\left[\frac{d^2}{dz^2}a^2\right]\varphi _{}^\mathrm{L}+\frac{2m}{\mathrm{}^2}\left(ϵ\frac{\mathrm{\Delta }}{2}\right)\varphi _{}^\mathrm{L}=2a\frac{d}{dz}\varphi _{}^\mathrm{L}$$
(32a)
$$\left[\frac{d^2}{dz^2}a^2\right]\varphi _{}^\mathrm{L}+\frac{2m}{\mathrm{}^2}\left(ϵ+\frac{\mathrm{\Delta }}{2}\right)\varphi _{}^\mathrm{L}=2a\frac{d}{dz}\varphi _{}^\mathrm{L}$$
(32b)
which is, in fact, Eq. (9) expressed in the local spin basis, for the case of a trigonometric domain wall. This system of coupled differential equations can be reduced to a $`2\times 2`$ eigenvalue problem with the ansatz

$$\left(\begin{array}{c}\varphi _{}^\mathrm{L}(z)\\ \varphi _{}^\mathrm{L}(z)\end{array}\right)=\mathrm{exp}(i\stackrel{~}{k}z)\left(\begin{array}{c}C_{}\\ C_{}\end{array}\right),$$
(33)
such that the solutions $`(C_{},C_{})`$ and $`2mϵ/\mathrm{}^2`$ are the eigenvectors and eigenvalues, respectively, of the matrix

$$M=\left(\begin{array}{cc}\stackrel{~}{k}^2+a^2+m\mathrm{\Delta }/\mathrm{}^2& 2i\stackrel{~}{k}a\\ 2i\stackrel{~}{k}a& \stackrel{~}{k}^2+a^2m\mathrm{\Delta }/\mathrm{}^2\end{array}\right).$$
(34)
The secular equation of $`M`$ leads to the dispersion relations

$$ϵ_{1,2}=\frac{\mathrm{}^2}{2m}\left(\stackrel{~}{k}^2+a^2\pm \sqrt{4a^2\stackrel{~}{k}^2+\frac{2m}{\mathrm{}^2}\left(\frac{\mathrm{\Delta }}{2}\right)^2}\right)$$
(35)
that is, the eigenenergies of the infinite spin spiral brataas . For a closed spiral, the periodic boundary conditions would lead stern  to quantized values of $`\stackrel{~}{k}`$. However, we are interested in a scattering problem, where the region in which the magnetization turns is connected to homogeneous ferromagnetic leads. We therefore express the general solution $`(\varphi _{}^\mathrm{L},\varphi _{}^\mathrm{L})`$ for a given energy as a linear combination of the four corresponding eigenstates of the spiral, and use the matching conditions between the domain wall region and the perfect leads at $`z=\pm \lambda `$. Taking into account the rotation of the local basis, and using the expressions given in Eqs. (15) and (19) for the wave-function outside the wall region, we get

$`e^{ik\lambda }+r_{}e^{ik\lambda }`$ $`=`$ $`\varphi _{}^\mathrm{L}(\lambda )`$
$`t_{}e^{ik^{}\lambda }`$ $`=`$ $`\varphi _{}^\mathrm{L}(\lambda )`$
$`r_{}e^{ik^{}\lambda }`$ $`=`$ $`\varphi _{}^\mathrm{L}(\lambda )`$
$`t_{}e^{ik\lambda }`$ $`=`$ $`\varphi _{}^\mathrm{L}(\lambda )`$
$`ik\left(e^{ik\lambda }r_{}e^{ik\lambda }\right)`$ $`=`$ $`{\displaystyle \frac{\mathrm{d}}{\mathrm{d}z}}\varphi _{}^\mathrm{L}(\lambda )a\varphi _{}^\mathrm{L}(\lambda )`$
$`ik^{}t_{}e^{ik^{}\lambda }`$ $`=`$ $`{\displaystyle \frac{\mathrm{d}}{\mathrm{d}z}}\varphi _{}^\mathrm{L}(\lambda )a\varphi _{}^\mathrm{L}(\lambda )`$
$`ik^{}r_{}e^{ik^{}\lambda }`$ $`=`$ $`{\displaystyle \frac{\mathrm{d}}{\mathrm{d}z}}\varphi _{}^\mathrm{L}(\lambda )+a\varphi _{}^\mathrm{L}(\lambda )`$
$`ikt_{}e^{ik\lambda }`$ $`=`$ $`{\displaystyle \frac{\mathrm{d}}{\mathrm{d}z}}\varphi _{}^\mathrm{L}(\lambda )a\varphi _{}^\mathrm{L}(\lambda ).`$
These conditions allow us to extract the amplitudes $`t_{}`$, $`r_{}`$, $`t_{}`$ and $`r_{}`$, as well as the precise form of the wave-function inside the domain wall. The resulting transmission coefficients are presented and discussed in Sec. IV.


text:
# Pyroelectric vector and related polarization effects

## Abstract

The principal fact that the pyroelectric vector $`𝐏^0`$ typical of polar crystals is invisible in equilibrium has been verified. Nevertheless, the general formula for $`𝐏^0`$ as a definite bulk quantity associated only with the inversion properties of a given charge distribution in the bulk has been obtained. Its application to ferroelectric perovskites BaTiO3, PbTiO3, and KNbO3 is discussed.

For many years the pyroelectric vector stays to be one of the most mysterious objects in solid state physics, though the phenomena of pyro- and ferroelectricity are classical Cady46 ; Line77 . The attempts to grasp it result in the concept that this value can be described within an adiabatic evolution between characteristic states Aizu62 . The elegant realization of this approach for electron subsystems King93  is based on the formalism of the Berry phase Berr84  in which case the integration over a closed contour in a parametric space arises and is reduced to a quantized flow through that contour. Many important results are obtained within this approach Rest94 ; Zho94a ; Zho94b ; Mart97 . However, an evolution route over equilibrium states Aizu62 ; Berr84  is a subtle problem characteristic of thermodynamic charge systems King93 , as discussed below. One more problem is that the pyroelectricity is a structural property of polar crystals Cady46 ; Land84  and so must be typical of every crystal structure without inversion, notwithstanding is the description classical or quantum. It implies that apart from the quantum Berry-phase approach Rest94 ; Orti94 , other more classical treatments should exist.

Here we propose a novel approach to this subject and represent the pyroelectric vector $`𝐏^0`$ in the form of a general invariant specifying polar crystals. Expressed in terms of characteristic length parameters and effective charges in the bulk, $`𝐏^0`$ is defined as a function of state, without recourse to any evolution. As a result, it can be estimated with making use of classical charge distributions, though a quantum-mechanical calculation of effective charges is eventually assumed.

Interested in periodic charge distributions in the bulk, we first point out that any local polarization $`𝐏`$ as a bulk property associated with the crystal symmetry Cady46 ; Land84 ; Mart72  and so independent of a small external field $`𝐄`$ should give the field contribution $`\mathrm{𝐏𝐄}`$ to the specific energy, but this contribution is absent in equilibrium. To visualize this fact, we note that the projection $`P_z`$ along any principal axis $`z`$ is determined by the effective one-dimensional charge distribution $`\stackrel{~}{\rho }(z)=\stackrel{~}{\rho }(z+c)`$, with the period $`c`$ appropriate to the case, which arises after integrating the initial charge distribution over normal cross-sections of a unit cell. The value of $`P_z`$ can then be written down as

$$P_z=\frac{1}{c}_0^c𝑑g\left[_g^cz\stackrel{~}{\rho }(z)𝑑z+_0^g(z+c)\stackrel{~}{\rho }(z)𝑑z\right]=0.$$
(1)
Here the fact that the uniform field component $`E_z`$ does not distinguish any fixed choice of the unit cell boundaries in the bulk is taken into account. So, the expression in square brackets describes the polarization of the unit-cell portion of $`\stackrel{~}{\rho }(z)`$ shifted by $`g`$ from any initial one, while the outer integral with the factor $`1/c`$ accounts for the averaging over all shifts as equiprobable. After interchanging the order of integration in (1), the final result follows from charge neutrality of a unit cell.

This issue follows the statement by Larmor Cady46 ; Larm21  that any bulk dipolar properties are not typical of crystals in equilibrium. Such states are associated with the thermodynamic limit Onsa39 ; Grif68 , with sample surfaces adjusted so as to exclude depolarization effects Aizu62 ; Smit81 . Notwithstanding, if a finite sample is metastable because of unstable charged surface Task79 , the surface charges always form a macroscopic dipole which interacts with an external field and, being proportional to a sample volume, can be formally represented as an additive composition of dipoles in the bulk. Such dipoles have, without doubt, the bulk nature at the first moment of forming a steady-state surface King93 ; Land84 . But due to the disturbance of a bulk symmetry near the surface, initial polarization effects do not recognize polar crystals Larm21 ; Land81 . To single out true bulk effects, the scheme of a sample placed between shorted condenser plates normal to the polar axis is usually applied Cady46 ; Line77 . But the effect of $`𝐏^0`$ is then also removed in accord with (1), so that only increments in $`𝐏^0`$ caused by changes in temperature or stresses are actually recorded via transient signals Cady46 .

Since $`𝐏^0`$ is evanescent for observation on polar crystals in equilibrium Cady46 ; Land84 ; Ginz46  and the polarity reversal is impossible as an equilibrium physical process in pure pyroelectrics, the definition of $`𝐏^0`$ as a bulk measure of polarity associated with the inversion symmetry of a given state alone should be addressed. To gain insight into this subject, we first consider a simple Bravais lattice composed of point charges $`q`$. We assume that this lattice is immersed in a uniform neutralizing charge background and are interested in a dipolar moment $`𝐩`$ of the volume of a unit-cell parallelepiped specified by elementary translations $`𝐚_1`$, $`𝐚_2`$, and $`𝐚_3`$ and situated anyhow in the bulk. If the inner point charge is displaced by $`𝐫`$ from the parallelepiped center initially, then it is easy to show that upon any displacement $`𝐑`$ of that parallelepiped through the bulk, with casting $`𝐫𝐑`$ in terms of $`\{𝐚_k\}`$, $`𝐩(𝐑)`$ takes the form

$$𝐩(𝐑)=q𝐑_0,q(𝐫𝐑)q𝐑_0(mod\{q𝐚_k\}),$$
(2)
provided that $`𝐑_0`$ belongs to the parallelepiped volume. This result is evident, for when a recurrent point charge leaves the unit-cell volume, the inner portion of background begins to neutralize the next point charge entering. So, $`𝐩(𝐑)`$ is a periodic saw-tooth function of $`𝐑`$ with vertical jumps and with zero mean value in agreement with (1). Sites of this Bravais lattice and midpoints in between are its inversion points. Thus, a unit cell centered on any of those inversion points is described by $`𝐩=0`$. In the cases of midpoints it implies that any of $`q`$ on the unit-cell boundaries is to be evenly shared between adjacent unit cells Aizu62 ; Evje32 , in accord with (2).

Every regular structure of point charges of different species may be cast in terms of simple Bravais sublattices introduced. To describe their polarization, the one-dimensional treatment is expedient along directions normal to each couple of parallel faces of the foregoing elementary parallelepiped so as to exclude multiple projections of every particular Bravais sublattice on the axis under examination. These directions are defined by the unit vectors $`𝐞_k`$ and by the periods $`d_k=(𝐚_k𝐞_k)`$, where

$$𝐞_1=\frac{𝐚_2\times 𝐚_3}{[|𝐚_2|^2|𝐚_3|^2(𝐚_2𝐚_3)^2]^{1/2}}$$
(3)
and the transformation $`𝐞_1𝐞_2𝐞_3`$ is cyclic.

We begin with a combination of two Bravais sublattices, which is then specified by their projections per normal section of an elementary parallelepiped on a given $`k`$-direction, as shown in Fig. 1(a), where the label $`k`$ on all the parameters is omitted for brevity. The foregoing four symmetrical choices of the unit cell lead to four different values of the dipolar moment:

$`p_1={\displaystyle \frac{(l_{12}l_{21})q_2}{2}},p_2={\displaystyle \frac{(l_{12}l_{21})q_1}{2}},`$ (4)
$`\{\begin{array}{cc}p_3=l_{12}q_2,p_4=l_{12}q_1\hfill & \text{at }l_{12}<l_{21}\text{,}\hfill \\ p_3=l_{21}q_2,p_4=l_{21}q_1\hfill & \text{at }l_{12}>l_{21}\text{.}\hfill \end{array}`$ (5)
Also keeping in mind the following combination

$$\frac{p_1+p_2}{2}=\frac{(l_{12}l_{21})(q_1q_2)}{4}$$
(6)
antisymmetric to inversion, we conclude that the general antisymmetric invariant containing all the motifs typical of (4)–(6) takes the form

$$(q_1,q_2;l_{12},l_{21})=l_{12}l_{21}(l_{12}l_{21})q_1q_2(q_1q_2).$$
(7)
Each of six zeros of (7) excludes any polarization and this set of zeros is complete. The symmetry of (7) also implies that in the case at hand the inversion can be defined in the four equivalent manners: (i) $`l_{12}l_{12}`$ and $`l_{21}l_{21}`$; (ii) $`q_1q_1`$ and $`q_2q_2`$; (iii) $`l_{12}l_{21}`$; (iv) $`q_1q_2`$. Note that the transformation $`(q_1;l_{12})(q_2;l_{21})`$, that is the combination of (iii) and (iv), results in $`p_1p_2`$, but $`p_3p_4`$ takes place after the additional shift $`q_1(l_{12}+l_{21})`$, where $`l_{12}+l_{21}=d_k`$ in agreement with (2). Hence, those couples of cells are not mixed by operations related to inversion and so may be discussed separately.

To create (7) normalized per unit cell, we start from unit cell ’1’, where the antisymmetric charge combination arises as a result of inversion relative to the unit-cell midpoint, as shown in Fig. 1(b). The end charges and a background then disappear, so that

the constraint of neutrality becomes explicit, with conserving $`p_1`$ in form (4). Next we decompose each charge above into fractions $`A_1`$, $`A_2`$, and $`A_3`$, which are then inverted relative to the ends of the unit cell in an antisymmetric fashion shown in Fig. 1(c). Taking into account the relation $`A_1+A_2+A_3=1`$ normalizing the result per actual charges, the dipolar moment $`\stackrel{~}{p}_1`$ of modified cell ’1’ can be written as

$$\stackrel{~}{p}_1=q_2\left[\frac{l_{12}l_{21}}{2}+d_kB_1\right]=p_1+q_2d_kB_1,$$
(8)
where $`B_1=A_2A_3`$ is a new parameter. Thus the effect of inversion is realized in form (8) as a shift of the $`q_2`$-sublattice relative to the $`q_1`$-one.

The value of $`\stackrel{~}{p}_2`$ is defined in the same way, but with $`B_2=B_1`$ that supports the above treatment in terms of shifts and follows from the transformation $`\stackrel{~}{p}_1\stackrel{~}{p}_2`$ associated with $`(q_1;l_{12})(q_2;l_{21})`$. Next we assume a functional form $`B_j=D_j/D_0`$ so as to satisfy (7), where $`D_j`$ are polynomials bilinear in $`q_j`$ and $`l_{jj^{}}`$, provided that $`D_1=D_2`$ is antisymmetric upon $`(q_1;l_{12})(q_2;l_{21})`$, whereas $`D_0`$ is symmetric upon both $`q_1q_2`$ and $`l_{12}l_{21}`$. Then the quantity of interest is of the form

$`𝒫_2(q_1,q_2;l,l)={\displaystyle \frac{\stackrel{~}{p}_1+\stackrel{~}{p}_2}{2}}={\displaystyle \frac{t(q_1,q_2;l_{12},l_{21})}{2D}},`$ (9)
$`D=d_k^2\left(q_1^2+q_2^2+t_1q_1q_2\right)+2tl_{12}l_{21}q_1q_2,`$ (10)
with free parameters $`t`$ and $`t_1`$. Likewise, the same result arises upon considering cells ’3’ and ’4’, though $`B_3=B_4`$ differs from $`B_1`$ therein. It implies that the solution (9)–(10) is a mutual property of two sublattices, but not of their particular unit-cell representations.

Here we tacitly imply that both $`q_1`$ and $`q_2`$ are of the same sign and so homogeneous. In this case form (7) is also antisymmetric with respect to the replacement: $`q_1l_{12}`$, $`l_{12}q_2`$, $`q_2l_{21}`$, and $`l_{21}q_1`$. In the event of (9) and (10) this fact results in $`t_1=2`$.

If $`(q_1q_2)<0`$, a similar consideration, but with $`|q_1q_2|`$ instead of $`q_1q_2`$ in $`D_j`$, gives rise to (9), where

$$D=d_k^2\left(q_1^2+q_2^2+t_2|q_1q_2|\right)+2tl_{12}l_{21}|q_1q_2|.$$
(11)
In this case there is an additional limiting condition

$$𝒫_2\{q,q;a,b\}\underset{b\mathrm{}}{}aq$$
(12)
corresponding to a Bravais lattice of point dipoles with a period $`b`$ and leading to $`t_2=2t`$. The parameter $`t`$ is common to (10) and (11) from the continuity of (9). On comparing the limit of (9) as $`q_1\mathrm{}`$ and $`l_{12}\mathrm{}`$ to (5), we obtain $`t=2`$, because $`q_2`$ and $`l_{21}`$ then describe a small perturbation. Note that the other three choices of limiting couples of parameters are also admissible. As a result, we arrive at the normalized value

$`𝒫_2(q_1,q_2;l_{12},l_{21})`$ (13)
$`=\{\begin{array}{cc}{\displaystyle \frac{(q_1,q_2;l_{12},l_{21})}{d_k^2(q_1+q_2)^2+4l_{12}l_{21}q_1q_2}}\hfill & \text{at }(q_1q_2)>0\text{,}\hfill \\ {\displaystyle \frac{(q_1,q_2;l_{12},l_{21})}{d_k^2(q_1^2+q_2^2)4l_{12}l_{21}q_1q_2}}\hfill & \text{at }(q_1q_2)<0\text{.}\hfill \end{array}`$
The treatment above can be generalized to $`n`$ sublattices described by an ordered set $`\{q_j\}=\{q_1,\mathrm{},q_n\}`$ and by a complementary set $`\{l_{jj+1}\}=\{l_{12},l_{23},\mathrm{},l_{n1}\}`$ of nearest-neighbor distances. Keeping in mind that every couple of charges gives the independent contribution described by (13), we readily reach

$$𝒫_n(\{q_j\};\{l_{jj+1}\})=\frac{1}{n}\underset{j=1}{\overset{n}{}}\underset{j^{}j}{}𝒫_2(q_j,q_j^{};l_{jj^{}},l_{j^{}j}),$$
(14)
where $`l_{jj^{}}+l_{j^{}j}=d_k`$ for every $`j`$ and $`j^{}`$. Every particular $`𝒫_2(q_j,q_j^{};l_{jj^{}},l_{j^{}j})`$ is counted twice in (14), so that its own normalization is neutralized there.

It is important that $`𝒫_n(\{q_j\};\{l_{jj+1}\})`$ is not additive to the formal splitting of any nonzero $`q_j`$ into fractions, of which number would multiply the contribution of $`\stackrel{~}{p}_j`$ to $`𝒫_n(\{q_j\};\{l_{jj+1}\})`$, with destroying the symmetry effect. Thus, every set of coinciding projections of point lattices must be reckoned once.

To describe a real structure composed of $`m`$ sublattices of point nuclei $`q_j^{\mathrm{nuc}}`$ with a compensating electron density in the above manner, we map $`q_j^{\mathrm{nuc}}`$ onto the sets $`\{q_{k,j}\}`$ of $`n_k`$ point charges, with retrieving the label $`k`$ associated with $`𝐞_k`$, whereas the three electron charge projections $`\rho _k^{\mathrm{el}}(z)`$ on these $`k`$-directions are defined like $`\stackrel{~}{\rho }(z)`$ in (1). Since any of $`\rho _k^{\mathrm{el}}(z)`$ is consistent with the structural parameters $`\{l_{jj+1}^{(k)}\}`$ connected with $`\{q_{k,j}\}`$ in equilibrium, its effect on (14) is reduced to the replacement of $`q_{k,j}`$ by effective charges:

$$\stackrel{~}{q}_{k,j}=q_{k,j}+q_{k,j}^{\mathrm{el}},Q=\underset{j=1}{\overset{n_k}{}}q_{k,j}^{\mathrm{el}}=\underset{j=1}{\overset{m}{}}q_j^{\mathrm{nuc}},$$
(15)
where $`Q`$, the sum of $`q_{k,j}^{\mathrm{el}}`$, is determined by the last equality allowing for the total electrical neutrality.

To determine $`q_{k,j}^{\mathrm{el}}`$, a new set of unit cells based on the set $`\{l_{jj+1}^{(k)}\}`$ is to be introduced so as to avoid the degeneracy associated with symmetric charge positions used above. To this end, we note that any of the intervals $`l_{jj+1}^{(k)}`$ is topologically equivalent, notwithstanding is it large or small relative to the others, and so must contain the boundary points of just one unit-cell species $`j`$ of length $`d_k`$. By homogeneity, the boundaries of the $`j`$th unit cells are assumed to be shifted by $`\xi _kl_{jj+1}^{(k)}`$ from the centers of the intervals $`l_{jj+1}^{(k)}`$ at a given $`j`$, with $`1/2<\xi _k<1/2`$ common to all $`j`$. The values of $`q_{k,j}^{\mathrm{el}}`$ are then determined by the set of $`n_k`$ linear equations which, at different $`j`$, describe the dipolar moments $`F_j^{(k)}(\xi _k)`$ of the electron charge distributions within the $`j`$th unit cells in terms of the contributions of point charges $`q_{k,j^{}}^{\mathrm{el}}`$ located properly:

$`{\displaystyle \underset{j^{}=1}{\overset{n_k}{}}}q_{k,j^{}}^{\mathrm{el}}r_{jj^{}}^{(k)}=F_j^{(k)}(\xi _k),`$ (16)
$`F_j^{(k)}(\xi _k)={\displaystyle _{d_k/2}^{d_k/2}}z^{}\rho _j^{(k)}(\xi _k,z^{})𝑑z^{}=QR_j^{(k)}(\xi _k).`$ (17)
Here the center of the $`j`$th unit cell is the origin common to the position $`r_{jj^{}}^{(k)}`$ of the $`j^{}`$th charge, to the variable $`z^{}`$ specifying $`\rho _j^{(k)}(\xi _k,z^{})`$ from $`\rho _k^{\mathrm{el}}(z)`$, and to $`R_j^{(k)}(\xi _k)`$, the center of gravity of the electron charge in that unit cell. On substituting the right equality of (17) into (16), with taking (15) into account, the equations (16) become homogeneous, so that their nontrivial solution exists at

$$det\left|r_{jj^{}}^{(k)}R_j^{(k)}(\xi _k)\right|=0.$$
(18)
This is quite natural, because $`Q`$ furnishes one more constraint on $`q_{k,j^{}}^{\mathrm{el}}`$. On casting $`r_{jj^{}}^{(k)}`$ in terms of $`l_{jj+1}^{(k)}`$, one can prove by induction that relation (18) is converted into

$$\underset{j=1}{\overset{n_k}{}}l_{jj+1}^{(k)}\left[F_j^{(k)}(\xi _k)+\xi _kQl_{jj+1}^{(k)}\right]=0.$$
(19)
With making use of the left equality of (17), equation (19) specifies a self-consistent value of $`\xi _k`$, while set (16) gives rise to $`q_{k,j^{}}^{\mathrm{el}}`$, so that $`\stackrel{~}{q}_{k,j}`$ in (15) has been definite.

On joining all the results obtained together, the pyroelectric density vector is well-defined by the form

$$𝐏^0=\frac{1}{v}\underset{k=1}{\overset{3}{}}𝐞_k𝒫_{n_k}(\{\stackrel{~}{q}_{k,j}\};\{l_{jj+1}^{(k)}\}),$$
(20)
where $`v`$ is the unit-cell volume. Deduced from pristine charges by linear operations, (20) agrees with (1).

Note that in the phase-transition problem relation (20) implies that a sole nonzero component of $`𝐏^0`$ can arise without jumps,

with treating $`𝐏^0`$ as an order parameter small near the transition point Land84 ; Ginz46 . Furthermore, different nonzero projections of $`𝐏^0`$ in (20) can arise separately, as it happens in BaTiO3 and KNbO3 Line77 ; Devo49 ; Slat50 .

Concentrating on regular states, here we estimate the polarization of BaTiO3, PbTiO3, and KNbO3 in a tetragonal phase. In general terms of ABO3 perovskite, such a ferroelectric phase is determined by the lattice constants $`a`$ and $`c`$ and by extra displacements $`c\eta _\mathrm{B}`$, $`c\eta _\mathrm{I}`$, and $`c\eta _{\mathrm{II}}`$ of the B, OI, and two OII sublattices relative to the A one, provided that OI and OII ions surround B along $`c`$ and in lateral directions, respectively, and positive $`\eta _\mathrm{B}`$ defines the polar direction. The simple model of uniform electron distributions within ionic spheres of Ba2+, Pb2+, Ti4+, K+, Nb5+, and O2- ions, with OII anions in contact, is employed. With making use of the structural parameters listed in Table 1 and with account of the atomic numbers $`Z_{\mathrm{Ba}}=56`$, $`Z_{\mathrm{Ti}}=22`$, $`Z_\mathrm{O}=8`$, $`Z_{\mathrm{Pb}}=82`$, $`Z_\mathrm{K}=19`$, and $`Z_{\mathrm{Nb}}=41`$, the effective charges $`\stackrel{~}{q}_j`$ are obtained as a solution of equations (15)–(19) and are listed in Table 1 in units of the elementary charge $`e`$. Then the values of $`P^0`$ are obtained with the help of (13), (14), and (20) and agree with the experimental data, as shown in Table 1. On comparing with the results of the Berry-phase approach shown in Table 1 as well, our estimate is much closer to the experimental data on PbTiO3 at room temperature Gavr70 , but is comparable in other cases.


text:
# Signatures of TeV Scale Gravity in High Energy Collisions

Abstract

In TeV scale unification models, gravity propagates in 4+$`\delta `$ dimensions while gauge and matter fields are confined to a four dimensional brane, with gravity becoming strong at the TeV scale. For a such scenario, we study strong gravitational interactions in a effective Schwarzschild geometry. Two distinct regimes appear. For large impact parameters, the ratio $`\rho (R_s/r_0)^{1+\delta }`$, (with $`R_s`$ the Schwarzschild radius and $`r_0`$ the closest approach to the black hole), is small and the deflection angle $`\chi `$ is proportional to $`\rho `$ (this is like Rutherford-type scattering). For small impact parameters, the deflection angle $`\chi `$ develops a logarithmic singularity and becomes infinite for $`\rho =\rho _{crit}=2/(3+\delta )`$. This singularity is reflected into a strong enhancement of the backward scattering (like a glory-type effect). We suggest as distinctive signature of black hole formation in particle collisions at TeV energies, the observation of backward scattering events and their associated diffractive effects.

The main motivation for introducing new physics comes from the need to provide a unified theory in which two disparate scales, ie the electroweak scale $`M_W`$ 100 GeV and the Planck scale $`M_P10^{19}`$ GeV, can coexist (hierarchy problem). A novel approach has been proposed for resolving the hierarchy problem . Specifically, it has been suggested that our four dimensional world is embedded in a higher dimensional space with D dimensions, of which $`\delta `$ dimensions are compactified with a relatively large (of order of mm) radius. While the Standard Model (SM) fields live on the 4-dimensional world (brane), the graviton can propagate freely in the higher dimensional space (bulk).
The fundamental scale $`M_f`$ of gravity in D dimensions is related to the observed 4-dimensional Newton constant $`G_N`$ by

$$G_N=\frac{1}{V_\delta }\left(\frac{1}{M_f}\right)^{(2+\delta )}$$
(1)
where $`V_\delta `$ is the volume of the extra dimensional space. A sufficiently large $`V_\delta `$ can then reduce the fundamental scale of gravity $`M_f`$ to TeV energies , which is not too different from $`M_W`$, thereby resolving the hierarchy problem.
The prospect of gravity becoming strong at TeV energies, opens the possibility of studying gravity in particle collisions at accessible energies (at present or in the near future). To that respect, salient features of the cosmic ray spectrum (the ”knee”) have been attributed to gravitational bremsstrahlung . By reproducing the cosmic ray spectrum, the parameters of the low scale gravity can be inferred ($`\delta 4`$ and $`M_f`$ 8 TeV).
In this letter, we would like to study the interactions among particles, mediated by low scale gravity. The optimum would be to address this issue within a complete quantum gravity theory. But we are lacking this framework. We could turn to pertubative quantum gravity. But we would miss all the essential features of strong gravity we are interested in. Furthermore, perturbative calculations are uncertain, since there is no definite method for summing up the Kaluza-Klein contributions . We prefer to work within an effective approach in which gravity effects are treated classically but non-perturbatively. That is, the effect of particle collisions at TeV energy scale is considered as the scattering of a particle in the effective curved background produced by all the others. While our estimates would not be the exact answer, we anticipate that they would reflect the main characteristics of strong gravity effects. Several arguments support this approach. Particle collisions in string theory are, within the eikonal approximation, like the classical scattering of a particle in the effective gravitational shock wave background created by all the others ,. For large impact parameters, the shock wave profile is of Aichelburg-Sexl type (point particle source). For intermediate impact parameters, the shock wave profile is different, corresponding to a localized extended source . The shock wave background description is only valid for large or intermediate impact parameters, namely weak gravity limit. The scattering phase shift in the Aichelburg-Sexl background just reproduces the phase shift of the newtonian gravitational tail. For small impact parameters (strong gravity effects) a full black hole background is necessary.
We consider a SM particle moving under the influence of a (4+$`\delta `$)- dimensional black-hole. The effective metric is

$$ds^2=f(r)dt^2\frac{1}{f(r)}dr^2r^2(d\theta ^2+\mathrm{sin}^2\theta d\phi ^2)$$
(2)
where

$$f(r)=1\left(\frac{R_s}{r}\right)^{1+\delta }$$
(3)
$$R_s=\frac{1}{\sqrt{\pi }M_f}\left[\frac{M}{M_f}\frac{8\mathrm{\Gamma }\left(\frac{\delta +3}{2}\right)}{\delta +2}\right]^{1/(\delta +1)}$$
(4)
$`M_f`$ TeV is related to $`G_N`$ by eq (1). For particle collisions, $`M=\sqrt{s}`$, the center-of-mass energy. A particle impinging upon the black hole at impact parameter b will approach the black hole at a closest distance $`r_0`$, related by

$$b^2=\frac{r_0^2}{1\rho }$$
(5)
with

$$\rho =\left(\frac{R_s}{r_0}\right)^{1+\delta }$$
(6)
The deflection angle $`\chi `$ of the particle is given by (details will be reported elsewhere)

$$\chi =2\mathrm{\Phi }_0\pi $$
(7)
$$\mathrm{\Phi }_0=_0^1\frac{d\omega }{[1\omega ^2\rho (1\omega ^{3+\delta })]^{1/2}}$$
(8)
For large impact parameters, $`\rho `$ acquires small values. A Taylor expansion in $`\rho `$ provides then

$$\chi =I(\delta )\rho $$
(9)
where $`I(\delta )`$ is a constant depending solely on $`\delta `$. Our result is in agreement with the results obtained within pertubative (classical or quantum) gravity. Furthermore, by setting $`\delta `$ = 0 we find the traditional Rutherford formula, or the equivalent formula for pertubative Yang-Mills scattering in 4 dimensions.
Small b values give rise to larger values of $`\rho `$. We find that with decreasing b, $`\chi `$ increases and there is a critical $`\rho `$ value where $`\chi `$ becomes infinite. A reasonable approximation of $`\chi `$ for all $`\rho `$ values is the following

$$\chi =a\mathrm{ln}\left(\frac{1}{1\rho /\rho _{crit}}\right)$$
(10)
with

$$\rho _{crit}=\frac{2}{(3+\delta )}$$
(11)
$$a=\rho _{crit}I(\delta )$$
(12)
The parameter $`\rho _{crit}`$ has a clear physical meaning. It corresponds to the unstable circular orbit around the black hole. As $`\rho `$ approachs $`\rho _{crit}`$, the particle starts orbiting around the black hole before escaping to infinity. At $`\rho =\rho _{crit}`$ the particle stays in circular orbit, implying an infinite value for $`\chi `$. For $`\rho <\rho _{crit}`$ the particle is fully absorbed by the black hole.
Our findings, transformed into differential cross-section, provide

$$\frac{d\sigma _0}{d\mathrm{\Omega }}(\chi )=CR_s^2\frac{1}{\mathrm{sin}\chi }\frac{\mathrm{exp}(\chi /a)}{[1\mathrm{exp}(\chi /a)]^{\frac{(3+\delta )}{(1\delta )}}}$$
(13)
where C is a $`\delta `$-dependent constant. Notice that the one-to-one correspondence between the impact parameter b and the deflection angle $`\chi `$ is lost

$$\rho =\rho _{crit}\rho _{crit}e^{\chi /a}$$
(14)
Due to orbiting, different values of b give rise to the same $`\chi `$. We have to sum over all $`\chi _n=\chi +2n\pi `$ and the differential cross section becomes

$$\frac{d\sigma (\chi )}{d\mathrm{\Omega }}=\underset{n=0}{\overset{\mathrm{}}{}}\frac{d\sigma _0}{d\mathrm{\Omega }}(\chi _n)$$
(15)
At small $`\chi `$, the cross-section diverges like $`(1/\chi )^\gamma `$ with $`\gamma =(4+2\delta )/(1+\delta )`$. (for $`\delta =0`$, $`\gamma =4`$). This is the well known focusing of forward scattering at $`\chi `$ = 0 due to the large range (newtonian or coulombian) interaction at large distances. At large angles, the cross-section, although is relatively suppressed, it diverges again at $`\chi =\pi `$, like $`\frac{1}{(\chi \pi )}`$ for any $`\delta `$. This focusing at backward scattering is due to the strong attractive black hole potential at short distances (it is not present in less attractive gravitational fields, nor in Rutherford scattering).
Imagine then collisions of cosmic rays particles in the atmosphere. At very high energies, approaching the fundamental scale of gravity $`M_f`$, gravitational interactions become important and it is expected that in some events, backward scattering will occur. Experimental devices like EUSO , OWL , will register the development of a shower changing direction suddenly. We suggest that this type of events should be seen as evidence for black hole formation in cosmic rays interactions, mediated by TeV scale gravity. Similar situations may arise in detecting high energy neutrinos by a neutrino telescope . The induced energetic muon might spiral and the emitted Cherenkov light will form a luminous halo rather than a forward cone. Again, these events should be classified as black hole formation.
Our calculation reveals another generic feature known as duality . Gravity at large distances behaves like pertubative Yang-Mills fields at short distances, both providing power-law behaviours. On the other hand, gravity at short distances is described by exponential cutoffs, very similar to soft QCD phenomena at large distances. Clearly, this issue desserves further study.
There is an extensive literature on black hole formation in particle collisions, within the framework of low scale gravity ,. In these works, the detection of the emitted Hawking radiation has been proposed as signal for black hole production. Hawking radiation corresponds to particles just escaping the horizon and in a realistic situation one should include the radiation emitted in the whole scattering process. Furthermore a black-body spectrum for emitted particles is not synonymous of Hawking radiation. In hadronic collisions at high energies the emitted particles follow thermal spectra, without even implying thermal equilibrium . The relevant calculations ,, presssupose also the validity of the parton model. However the formation of a black hole corresponds to the strong gravity regime, with multiple gravitons being exchanged, and the hypothesis of individual ”free” partons is not justified.
We anticipate that quantum effects will make milder the $`\chi =\pi `$ singularity. In analogy to the wave scattering by a black hole , , , diffractive scattering effects should be expected, and interference between the waves scattered at angles differing in 2n$`\pi `$, (n=1, 2,…) will occur. A pattern of bright and dark rings (equivalent to the “glory” effect rings) will emerge, a distinctive feature of the presence of a black hole state formed in the collisions. The S-matrix for such collisions should show an oscillatory picture as a function of the scattering angle, with specific location of peaks and dips between the two enhancements at $`\chi =0`$ and $`\chi =\pi `$.

Altogether we analysed gravitational scattering within the TeV-scale gravity models. Our treatment is classical but incorporates all non-perturbative features of strong gravity. We find out that scattering mediated by gravitational interaction develops a singularity at scattering angle $`\chi =\pi `$. Only a black hole, a compact object associated with a horizon can produce this effect. We suggest then the observation of backward scattering events, associated with rainbow-like diffraction patterns, as signals for the formation of black hole states in high energy particle collisions. Experiments to be carried out in the near future would test the reality of gravity becoming strong at TeV energies.


text:
# CHARYBDIS: A Black Hole Event Generator

## 1 Introduction

Models with extra dimensions have become an area of much interest since the work of Arkani-Hamed, Dimopoulos and Dvali (ADD)  and Randall and Sundrum (RS) . Like most models of physics beyond the Standard Model they are seen as a more natural way of explaining the hierarchy problem, that is, why there are about sixteen orders of magnitude between the electroweak energy scale and the Planck scale at which gravity becomes large. Such extra dimension models can also be motivated from string theory.

In extra dimension models, the usual 4-dimensional Planck scale is no longer considered to be a fundamental scale - instead it is derived from the fundamental D-dimensional Planck scale which can be as low as current experimental limits allow ($``$ 1 TeV).

If the fundamental Planck scale is of order a TeV, gravity is strong at such scales and cannot be ignored as is usually the case in particle physics. The possibility then arises of particle accelerators at TeV-scale energies being able to produce miniature black holes. These would then decay rapidly111This is only true in the ADD model, in the RS model the black holes can be stable on collider time scales. by Hawking evaporation, giving rise to characteristic high-multiplicity final states.

There has already been much discussion in the literature on this issue, but little work has been done trying to realistically simulate black holes at the Large Hadron Collider (LHC). In this work we implement a simple model of black hole production and decay which can be interfaced to existing Monte Carlo programs using the Les Houches accord . The major new theoretical input to the generator is the inclusion of the recently calculated ‘grey-body’ factors for black holes in extra dimensions . We also take account of the recoil and change of temperature of the black hole during decay, and provide various models for the termination of the decay process.

## 2 Black Hole Production and Decay

The details of production and decay of black holes in extra dimension models are complicated and not particularly well understood. Here we outline the theory and mention some of the assumptions which are usually made.

In theories with extra dimensions the $``$ TeV energy scale is considered as fundamental - the 4D Planck scale ($`M_{p(4)}10^{18}`$ GeV) is then derived from it. The relationship between the two energy scales is determined by the volume of the extra dimensions. If $`R`$ is the size of all $`n`$ extra dimensions it can be shown, using Gauss’ Law, that for $`rR`$ then

$$V(r)\frac{M}{M_p^{n+2}}\frac{1}{r^{n+1}},$$
(1)
whereas for $`rR`$

$$V(r)\frac{M}{M_p^{n+2}R^n}\frac{1}{r}.$$
(2)
In these expressions $`M_p`$ is the $`(4+n)`$-dimensional Planck mass (throughout this paper the conventions of  are used for $`M_p`$). They show that the two energy scales are related (up to volume factors of order unity) by

$$M_{p(4)}^2M_p^{n+2}R^n,$$
(3)
which allows the sizes of extra dimensions to be calculated for different values of $`n`$ . Short scale gravity experiments and particle collider experiments provide limits on the fundamental Planck scale. However for the smaller values of $`n`$, the more stringent constraints come from astrophysical and cosmological data, albeit with larger uncertainties. It is widely agreed that both $`n=1`$ and $`n=2`$ are ruled out by such data. For a comprehensive recent review of these constraints see, for example, .

As the fundamental Planck scale is as low as $``$ TeV, it is possible for tiny black holes to be produced at the LHC when two partons pass within the horizon radius set by their centre-of-mass energy. The black holes being considered in this work are in the $`rR`$ regime, so an analogous approach to the usual 4D Schwarzschild calculation  shows the horizon radius for a non-spinning black hole to be

$$r_h=\frac{1}{\sqrt{\pi }M_p}\left(\frac{M_{BH}}{M_p}\right)^{\frac{1}{n+1}}\left(\frac{8\mathrm{\Gamma }\left(\frac{n+3}{2}\right)}{n+2}\right)^{\frac{1}{n+1}},$$
(4)
where $`M_{BH}`$ is the mass of the black hole.

There has been much discussion in the literature (*e.g.* ) about what the cross section for black hole production is, but the consensus opinion seems to be that the classical $`\sigma \pi r_h^2`$ is valid (at least for black hole masses $`M_{BH}M_p`$). It is unclear for exactly what mass this cross section estimate starts to become unreliable, but for $`M_{BH}`$ close to the fundamental Planck scale a theory of quantum gravity would be required to determine the cross section. The black holes produced may have any gauge and spin quantum numbers so to determine the the $`pp`$ or $`\overline{p}p`$ production cross section it is necessary to sum over all possible quark and gluon pairings. Although the parton-level cross sections grows with black hole mass, the parton distribution functions (pdfs) fall rapidly at high energies and so the cross section also falls off quickly.

Once produced, these miniature black holes are expected to decay instantaneously on LHC detector time scales (typical lifetimes are $`10^{26}`$ s). The decay is made up of three major phases:

* The balding phase in which the ‘hair’ (asymmetry and moments due to the violent production process) is lost;
* A Hawking evaporation  phase (a brief spin-down phase during which angular momentum is shed from a Kerr black hole, then a longer Schwarzschild phase);
* A Planck phase at the end of the decay when the mass and / or the Hawking temperature approach the Planck scale.

It has been shown in  that the majority of energy in Hawking radiation is emitted into modes on the brane (*i.e.* as Standard Model particles) but a small amount is also emitted into modes in the bulk (*i.e.* as gravitons).

In 4D the phase which accounts for the greatest proportion of the mass loss is the Schwarzschild phase . A black hole of a particular mass is characterized by a Hawking temperature and as the decay progresses the black hole mass falls and the temperature rises. It is assumed that a quasi-stationary approach to the decay is valid, that is the black hole has time to come into equilibrium at each new temperature before the next particle is emitted.

For an uncharged, non-rotating black hole the decay spectrum is described by the following expression:

$$\frac{dN_{s,l,m}}{d\omega dt}=\frac{1}{2\pi }\frac{\mathrm{\Gamma }_{s,l,m}}{exp[\omega /T_H]1},$$
(5)
where $`s`$ is the spin of the polarization degree of freedom being considered, $`l`$ and $`m`$ are angular momentum quantum numbers, and $`\mathrm{\Gamma }`$ are the so-called ‘grey-body’ factors. The last term in the denominator is a spin statistics factor which is $`1`$ for bosons and $`+1`$ for fermions. The Hawking temperature in (5) is given by

$$T_H=\frac{n+1}{4\pi r_h}.$$
(6)
Equation (5) can be used to determine the decay spectrum for a particular particle *e.g.* electrons. Since there are two polarizations for spin-$`\frac{1}{2}`$ we obtain:

$$\frac{dN_e^{}}{d\omega dt}=2\underset{l,m}{}\frac{dN_{1/2,l,m}}{d\omega dt}.$$
(7)
The expression for a particular flavour of quark would be identical but with an additional colour factor. Slightly more care is required with massive gauge bosons since one of their degrees of freedom comes from the Higgs mechanism. This means that, for example,

$$\frac{dN_W^{}}{d\omega dt}=2\underset{l,m}{}\frac{dN_{1,l,m}}{d\omega dt}+\underset{l,m}{}\frac{dN_{0,l,m}}{d\omega dt}.$$
(8)
The grey-body factors modify the spectrum of emitted particles from that of a perfect thermal black body *even* in 4D . They quantify the probability of transmission of the particles through the curved space-time outside the horizon, and can be determined from the absorption cross section for the emitted particle species. For the Schwarzschild phase with $`\omega T_H`$ geometric arguments show that $`\mathrm{\Sigma }_{l,m}\mathrm{\Gamma }(\omega r_h)^2`$ in any number of dimensions, which means that at high energies the shape of the spectrum is like that of a black body. However the low energy behaviour of the grey-body factors is spin-dependent and also depends on the number of dimensions.

In 4D it has long been known that for $`s=0,\frac{1}{2}\text{ and }1`$ the grey-body factors reduce the low energy emission rate significantly below the geometrical optics value . The result is that both the flux and power spectra peak at higher energies than those for a black body at the same temperature. The spin dependence of the grey-body factors mean that they are necessary to determine the relative emissivities of different particle types from a black hole. Until recently (see ) these have only been available in the literature for the 4D case ).

The dependence both on energy and the number of dimensions means that the grey-body factors must be taken into account in any attempt to determine the number of extra dimensions by studying the energy spectrum of particles emitted from a black hole. When studying black hole decay, other experimental variables may also be sensitive to these grey-body effects.

Finally although the Planck phase cannot be properly understood without a full theory of quantum gravity, it is suggested that in this phase the black hole will decay to a few quanta with Planck-scale energies .

## 3 Event Generator

### 3.1 Features of the event generator

There are a number of features of the CHARYBDIS generator which, within the uncertainties of much of the theory, allow reliable simulation of black hole events. Most notable is that unlike other generators (*e.g.* ) the grey-body effects are fully included. The generator also allows the black hole temperature to vary as the decay progresses and is designed for simulations with either $`pp`$ or $`\overline{p}p`$.

Due to the difficulty in modelling the balding phase and the lack of a full theory for quantum gravity to explain the Planck phase of the decay, the generator only attempts to model the Hawking evaporation phase (expected to account for the majority of the mass loss). To provide a further simplification only non-spinning black holes are modelled. This is perhaps a less good approximation but comparison with the 4D situation suggests that most of the angular momentum will be lost in a relatively short spin-down phase .

It is possible that black hole decay does not conserve baryon number, for example by producing three quarks in a colour singlet. However the treatment of processes which do not conserve baryon number in both the QCD evolution and hadronization is complicated and has only been studied for a few specific processes . At the same time the violation of baryon number is extremely difficult to detect experimentally and therefore the effect of including baryon number violation is not expected to be experimentally observable. Therefore CHARYBDIS conserves baryon number in black hole production and decay.

### 3.2 General description

The black hole event generator developed attempts to model the theory as outlined in the previous section. There are several related parameters and switches which can be set in the first part of the Les Houches subroutine UPINIT . No other part of the charybdis1000.F code should be modified.

Firstly the properties of the beam particles must be specified. IDBMUP(1) and IDBMUP(2) are their PDG codes (only protons and anti-protons are allowed) and the corresponding energies are EBMUP(1) and EBMUP(2). Note that these settings will over-write any in the main HERWIG or PYTHIA program files.

The geometric parton-level cross section, $`\sigma =\pi r_h^2`$, is used but the parameters MINMSS and MAXMSS allow the mass range for the black holes produced to be specified. This means that the lower mass limit at which this expression for the cross section is thought to become valid can be adjusted.

Three other parameters which must be set before using the event generator are TOTDIM, MPLNCK and MSSDEF. The total number of dimensions in the model being used is given by TOTDIM (this must be set between 6 and 11). There are a number of different definitions of the Planck mass (set using MPLNCK), but the parameter MSSDEF can be set to three different values to allow easy interchange between the three conventions outlined in Appendix A of . The conversions between these conventions are summarized in Table 1.

It has been suggested that since black hole formation is a non-perturbative process, the momentum scale for evaluating the pdfs should be the inverse Schwarzschild radius rather than the black hole mass. The switch GTSCA should be set to .TRUE. for the first of these options and .FALSE. for the second. It should be noted that, as confirmed in , the cross sections quoted in reference  were actually calculated with the latter pdf scale. The pdfs to be used are set using the Les Houches parameters PDFGUP and PDFSUF.

As discussed in section 2, the Hawking temperature of the black hole will increase as the decay progresses so that later emissions will typically be of higher energy. However to allow comparison with other work which has ignored this effect, there is a switch TIMVAR which can be used to set the time variation of the Hawking temperature as on (.TRUE.) or off (.FALSE.).

The probabilities of emission of different types of particles are set according to the new theoretical results . Heavy particle production is allowed and can be controlled by setting the value of the MSSDEC parameter to 2 for top quark, W and Z, or 3 to include Higgs also (MSSDEC=1 gives only light particles). Heavy particle production spectra may be unreliable for choices of parameters for which the initial Hawking temperature is below the rest mass of the particle being considered.

If GRYBDY is set as .TRUE. the particle types and energies are chosen according to the grey-body modified emission probabilities and spectra. If instead the .FALSE. option is selected, the black-body emission probabilities and spectra are used. The choice of energy is made in the rest frame of the black hole before emission. As overall charge must be conserved, when a charged particle is to be emitted the particle or anti-particle is chosen such that the magnitude of the black hole charge decreases. This reproduces some of the features of the charge-dependent emission spectra in  whilst at the same time making it easier for the event generator to ensure that charge is conserved for the full decay.

Although the Planck phase at the end of decay cannot be well modelled as it is not well understood, the Monte Carlo event generator must have some way of terminating the decay. There are two different possibilities for this, each with a range of options for the terminal multiplicity.

If KINCUT=.TRUE. termination occurs when the chosen energy for the emitted particle is ruled out by the kinematics of a two-body decay. At this point an isotropic NBODY decay is performed on the black hole remnant where NBODY can be set between 2 and 5. The NBODY particles are chosen according to the same probabilities used for the rest of the decay. The selection is then accepted if charge and baryon number are conserved, otherwise a new set of particles is picked for the NBODY decay. If this does not succeed in conserving charge and baryon number after NHTRY attempts the whole decay is rejected and a new one generated. If the whole decay process fails for MHTRY attempts then the initial black hole state is rejected and a new one generated.

In the alternative termination of the decay (KINCUT=.FALSE.), particles are emitted according to the energy spectrum until $`M_{BH}`$ falls below MPLNCK and then an NBODY decay as described above is performed. Any chosen energies which are kinematically forbidden are simply discarded.

In order to perform the parton evolution and hadronization the general purpose event generators require a colour flow to be defined. This colour flow is defined in the large number of colours ($`N_c`$) limit in which a quark can be considered as a colour line, an anti-quark as an anti-colour line and a gluon both a colour and anti-colour line. A simple algorithm is used to connect all the lines into a consistent colour flow. This algorithm starts with a colour line (from either a quark or a gluon) and then randomly connects this line with one of the unconnected anti-colour lines (either a gluon or an anti-quark). If the selected partner is a gluon the procedure is repeated to find the partner for its colour line; if it is an anti-quark one of the other unconnected quark colour lines is selected. If the starting particle was a gluon the colour line of the last parton is connected to the anti-colour line of the gluon. Whilst there is no deep physical motivation for this algorithm it at least ensures that all the particles are colour-connected and the showering generator can proceed to evolve and hadronize the event.

After the black hole decay, parton-level information is written into the Les Houches common block HEPEUP to enable a general purpose event generator to fragment all emitted coloured particles into hadron jets, and generate all unstable particle decays (see below).

### 3.3 Control switches, constants and options

Those parameters discussed in the previous section which are designed to be set by the user are summarized in Table 2.

### 3.4 Using charybdis1000.F

The generator itself only performs the production and parton-level decay of the black hole. It is interfaced, via the Les Houches accord, to either HERWIG  or PYTHIA  to perform the parton shower evolution, hadronization and particle decays. This means that it is also necessary to have a Les Houches accord compliant version of either HERWIG or PYTHIA with both the dummy Les Houches routines (UPINIT and UPEVNT) and the dummy PDFLIB subroutines (PDFSET and STRUCTM) deleted. For HERWIG the first Les Houches compliant version is HERWIG6.500 ; for PYTHIA version 6.220  or above is required.222Versions of PYTHIA above 6.200 support the Les Houches accord but can not handle more than 7 outgoing particles, which is necessary in black hole decays.

The black hole code itself is available as a gzipped tar file at the web address http://www.ippp.dur.ac.uk/montecarlo/leshouches/generators/charybdis/ . The file includes the following code:

* charybdis1000.F (code for the black hole generator)
* dummy.F (dummy routines needed if not using PDFLIB)
* mainpythia.f (example main program for PYTHIA)
* mainherwig.f (example main program for HERWIG)
* charybdis1000.inc (include file for the black hole generator)

The general purpose event generator to be used must be specified in the Makefile (*i.e.* GENERATOR=HERWIG or GENERATOR=PYTHIA) and also if PDFLIB is to be used (PDFLIB=PDFLIB if required, otherwise PDFLIB= ). The name of the HERWIG or PYTHIA source and the location of the PDFLIB library must also be included.

If the code is extracted to be run separately then the following should be taken into account:

* charybdis1000.F will produce the HERWIG version by default when compiled, the flag -DPYTHIA should be added if the PYTHIA version is required;
* dummy.F will by default produce the version for use without PDFLIB, the flag -DPDFLIB should be added if PDFLIB is being used.

### 3.5 List of subroutines

Table 3 contains a list of all the subroutines of the generator along with their functions. Those labelled by HW/PY are HERWIG / PYTHIA dependent and are pre-processed according to the GENERATOR flag in the Makefile. Many of the utility routines are identical to routines which appear in the HERWIG program.

### 3.6 Sample plots

Figures 1-3 show the results, at parton level, of neglecting the time variation of the black hole temperature (TIMVAR=.FALSE., dashed line) or the grey-body factors (GRYBDY=.FALSE., dot-dashed line) for initial black hole masses in the range from MINMSS=5000.0 to MAXMSS=5500.0, with the default values for the other parameters. The solid line is for simulations with the default parameter settings (but with the same reduced range of initial black hole masses used in the other two cases).

The effect of time variation is to harden the spectra of all particle species. However, the effect of the grey-body factors depends on the spin, in this case slightly softening the spectra of scalars and fermions but hardening the spectrum of gauge bosons.

Results of a fuller study of signatures of black hole production and decay at the LHC will be presented elsewhere .

###### Acknowledgments.

We thank members of the Cambridge SUSY Working Group, members of the ATLAS collaboration, and also P. Kanti and J. March-Russell for helpful discussions. Thanks also to the authors of HERWIG for the code incorporated into this generator, and to T. Sjöstrand for help with running CHARYBDIS with PYTHIA. This work was funded by the U.K. Particle Physics and Astronomy Research Council.