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# Delocalization in harmonic chains with long-range correlated random masses

## I Introduction

The role played by disorder on the nature of collective excitations in condensed matter physics has been the subject of intensive studies due to its relevance in defining general transport characteristics mack . Usually, disorder induces localization of collective excitations thus degrading transport properties, an effect that is largely pronounced in low dimensions. In particular, the one-electron eigen-states in the one-dimensional Anderson model with site-diagonal uncorrelated disorder are exponentially localized for any degree of disorder abrahams . However, several one-dimensional models with correlated disorder have been proposed which exhibit delocalized states flores1 ; dunlap ; evangelou1 . Recently, it has been shown that the one-dimensional Anderson model with long-range correlated disorder presents a phase of extended electronic states chico ; chico2 ; izrailev . These results have been confirmed by microwave transmission spectra of single-mode waveguides with inserted correlated scatters apl2 .

The above results have motivated the study of further model systems that can be mapped onto the Anderson model and, therefore, expected to present a similar transition between localized and extended collective excitations. Recently, a study concerning the one-dimensional quantum Heisenberg ferromagnet with exchange couplings exhibiting long-range correlated disorder reported some finite-size scaling evidences of the emergence of a phase of extended low-energy excitations delson . By using a renormalization group calculation the existence of such phase of extended spin-waves was confirmed and the scaling of the mobility edge with the degree of correlation was obtained mauricio . It was also shown that, associated with the emergence of extended spin-waves in the low-energy region, the wave-packet mean-square displacement exhibits a long-time ballistic behavior.

The collective vibrational motion of one-dimensional disordered harmonic chains of $`N`$ random masses can also be mapped onto an one-electron tight-binding model dean1 . In such a case, most of the normal vibrational modes are localized. However, there are a few low-frequency modes not localized, whose number is of the order of $`\sqrt{N}`$, in which case the disordered chains behaves like the disorder-free system dean1 ; matsuda . Futher, it was shown that correlations in the mass distribution produce a new set of non-scattered modes in this system datta1 . Non-scattered modes have also been found in disordered harmonic chain with dimeric correlations in the spring constants domi . By using analytical arguments, it was also demonstrated that the transport of energy in mass-disordered (uncorrelated and correlated) harmonic chains is strongly dependent on non-scattered vibrational modes as well as on the initial excitation datta2 . For impulse initial excitations, uncorrelated random chains have a superdiffusive behavior for the second moment of the energy distribution \[$`M_2(t)t^{1.5}`$\], while for initial displacement excitations a subdiffusive spread takes place \[$`M_2(t)t^{0.5}`$\]. The dependence of the second moment spread on the initial excitation was also obtained in Ref. wagner . Moreover, correlations induced by thermal annealing have been shown to enhance the localization length of vibrational modes, although they still present an exponential decay for distances larger than the thermal correlation length lyra . Recently the thermal conductivity on harmonic and anharmonic chains of uncorrelated random masses prl1 , as well as of the chain of hard-point particles of alternate masses prl2 , has been numerically investigated in detail. The main issue here is whether the systems display finite thermal conductivity in the thermodynamic limit, a question that remains controversial prl3 .

In this paper we extend the study of collective modes in the presence of long-range correlated disorder for the case of vibrational modes. We will consider harmonic chains with long-range correlated random masses assumed to have spectral power density $`S1/k^\alpha `$. By using a transfer matrix calculation, we obtain accurate estimates for the Lyapunov exponent, defined as the inverse of the degree of localization $`\lambda _c`$ of the vibrational modes. We show that, for $`\alpha >1`$, this model also presents a phase of extended modes in the low frequency region. This result is confirmed by participation ratio measurements from an exact diagonalization procedure and finite size scaling arguments. The spatial evolution of an initially localized excitation is also studied by computing the spread of the second moment of the energy distribution, $`M_2(t)`$. We find that, associated with the emergence of a phase of delocalized modes, a ballistic energy spread takes place.

## II Formalism

We consider a disordered harmonic chain of $`N`$ masses, for which the equation of motion for the displacement $`u_n`$ of the n-th mass with vibrational frequency $`\omega `$ is matsuda ; datta1

$$(\beta _{n1}+\beta _n\omega ^2m_n)u_n=\beta _{n1}u_{n1}+\beta _nu_{n+1}.$$
(1)
Here $`m_n`$ is the mass at the n-th site and $`\beta _n`$ is the spring constant that couples the masses $`m_n`$ and $`m_{n+1}`$. We use units in which $`\beta _n=1`$. In the present harmonic chain model, we take the masses $`m_n`$ following a random sequence describing the trace of a fractional Brownian motion feder ; osborne ; greis :

$$m_n=\underset{k=1}{\overset{N/2}{}}\left[k^\alpha \left(\frac{2\pi }{N}\right)^{(1\alpha )}\right]^{1/2}\mathrm{cos}\left(\frac{2\pi nk}{N}+\varphi _k\right),$$
(2)
where $`k`$ is the wave-vector of the modulations on the random mass landscape and $`\varphi _k`$ are $`N/2`$ random phases uniformly distributed in the interval $`[0,2\pi ]`$. The exponent $`\alpha `$ is directly related to the Hurst exponent $`H`$ ($`\alpha =2H+1`$) of the rescaled range analysis. In order to avoid vanishing masses we shift and normalize all masses generated by Eq. (2) such to have average value $`<m_n>=5`$ and variance independent of the chain size ($`<\mathrm{\Delta }m_n>1`$).

Using the matrix formalism, Eq. (1) can be rewritten as

$$\left(\begin{array}{c}u_{n+1}\\ u_n\end{array}\right)=\left(\begin{array}{cc}2m_n\omega ^2& 1\\ 1& 0\end{array}\right)\left(\begin{array}{c}u_n\\ u_{n1}\end{array}\right).$$
(3)
For a specific frequency $`\omega `$, a $`2\times 2`$ transfer matrix $`T_n`$ connects the displacements at the sites $`n1`$ and $`n`$ to those at the site $`n+1`$:

$$T_n=\left(\begin{array}{cc}2m_n\omega ^2& 1\\ 1& 0\end{array}\right).$$
(4)
Once the initial values for $`u_0`$ and $`u_1`$ are known, the value of $`u_n`$ can be obtained by repeated iterations along the chain, as described by the product of transfer matrices

$$Q_N=\underset{n=1}{\overset{N}{}}T_n.$$
(5)
The localization length of each vibrational mode is taken as the inverse of the Lyapunov exponent $`\gamma `$ defined by matsuda ; datta1 ; evangelou2

$$\gamma =\underset{N\mathrm{}}{lim}\frac{1}{N}\mathrm{log}\frac{|Q_Nc(0)|}{|c(0)|},$$
(6)
where $`c(0)=\left(\genfrac{}{}{0pt}{}{u_1}{u_0}\right)`$ is a generic initial condition. Typically, $`2\times 10^5`$ matrix products were used to calculate the Lyapunov exponents. The nature of the vibrational modes can also be investigated by computing the participation ratio $`\xi `$, since it displays a dependence on the chain size for extended states and is finite for exponentially localized ones. $`\xi `$ is defined by domi ; lyra

$$\xi (\omega )=\frac{_{n=1}^Nu_n^2}{_{n=1}^Nu_n^4},$$
(7)
where the displacements $`u_n`$ are those associated with an eigenmodes $`\omega `$ of a chain of $`N`$ masses and are obtained by direct diagonalization of the $`N\times N`$ secular matrix $`A`$ defined by $`A_{i,i}=(\beta _i+\beta _{i1})/m_i=2/m_i`$, $`A_{i,i+1}=A_{i+1,i}=\beta _i^2/(m_im_{i+1})=1/(m_im_{i+1})`$, and all other $`A_{i,j}=0`$ dean1 ; datta1 . The participation ratio calculations were averaged over $`100`$ samples.

We compute the Lyapunov exponents and the participation ratio for several values of the correlation exponent $`\alpha `$, and obtain the density of states (DOS) using the numerical Dean’s method dean . Strong fluctuations in the DOS are related to the presence of localized states, whereas smooth a DOS is usually connected with the emergence of delocalized states evangelou1 ; datta1 . In Fig. 1 we show the normalized DOS for chains with $`N=10^5`$ sites, and notice that it becomes less rough as $`\alpha `$ is increased. In Fig. 2 we display the plot of $`\gamma `$ versus $`\omega ^2`$ for $`\alpha =0`$ (uncorrelated random masses). The Lyapunov coefficient is finite for all frequencies and vanishes at $`\omega =0`$ as $`\gamma w^2`$, in agreement with Ref. matsuda  (see inset of Fig. 2). The scaled participation ratio $`\xi /N`$ as a function of $`\omega ^2`$ is shown in Fig. 3: $`\xi (\omega ^2=0)/N`$ remains finite in the thermodynamic limit, whereas for any finite frequency the vibrational modes are localized with $`\xi /N0`$ as $`N\mathrm{}`$, in agreement with the above results obtained from the Lyapunov coefficient calculations. To investigate the effect of weak long-range correlated disorder, we present in Fig. 4(a) the Lyapunov coefficient as a function of $`\omega ^2`$ for $`\alpha =0.75`$ and $`N=2\times 10^5`$. In spite of $`\gamma `$ being very small in the bottom of the band, the scaled participation ratio for $`\omega >0`$ vanishes in the thermodynamic limit \[see Fig. 4(b)\]. Therefore, all modes with $`\omega >0`$ are still localized, a feature that holds for any $`0\alpha 1`$. However, the nature of the low-frequency modes changes qualitatively for $`\alpha >1`$. In Fig. 5(a) we show $`\gamma `$ versus $`\omega ^2`$ for $`\alpha =1.5`$ and $`N=2\times 10^5`$ sites. The Lyapunov coefficient vanishes within a finite range of frequency values, thus revealing the presence of extended vibrational modes. The scaled participation ratio $`\xi /N`$ \[see Fig. 5(b)\] displays a well defined data collapse, confirming that the phase of extended low-frequency vibrational modes is stable in the thermodynamic limit.

## III Energy transport

In order to study the time evolution of a localized energy pulse, we calculate the second moment of the energy distribution datta2 ; wagner . This quantity is related to the thermal conductivity by Kubo’s formula kubo ; datta2 . The classical Hamiltonian $`H`$ for an harmonic chain can be written as

$$H=\underset{n=1}{\overset{N}{}}h_n(t),$$
(8)
where the energy $`h_n(t)`$ at the site $`n`$ is given by

$$h_n(t)=\frac{P_n^2}{2m_n}+\frac{\beta _n}{4}[(Q_{n+1}Q_n)^2+(Q_nQ_{n1})^2].$$
(9)
Here $`P_n`$ and $`Q_n`$ define the momentum and displacement of the mass at the n-th site. The Hamilton’s equations are

$$\dot{P}_n(t)=\frac{H}{Q_n}=\beta _n[(Q_{n+1}Q_n)(Q_nQ_{n1})]$$
(10)
and

$$\dot{Q}_n(t)=\frac{H}{P_n}=\frac{P_n(t)}{m_n}.$$
(11)
The fraction of the total energy $`H`$ at the site $`n`$ is given by $`h_n(t)/H`$ and the second moment of the energy distribution, $`M_2(t)`$, is defined by datta2

$$M_2(t)=\underset{n=1}{\overset{N}{}}(nn_0)^2[h_n(t)/H],$$
(12)
where an initial excitation is introduced at the site $`n_0`$ at $`t=0`$ . Using the fourth-order Runge-Kutta method, we solve the differential equations for $`P_n(t)`$ and $`Q_n(t)`$ and calculate $`M_2(t)`$. The second moment of the energy distribution $`M_2(t)`$ has the same status of the mean-square displacement of the wavepacket of an electron in a crystal datta2 . In harmonic chains with an initial impulse excitation, the energy spread is faster than that in chains with an initial displacement excitation datta2 ; wagner . We calculate $`M_2(t)`$ for several $`\alpha `$ values and two kinds of initial excitation: impulse excitation and displacement excitation.

### III.1 Impulse excitation

In Fig. 6 we present the scaled second moment $`M_2(t)/t^{1.5}`$ versus time $`t`$ for $`\alpha =0`$ (dotted line), which corresponds to the uncorrelated random chain, and $`\alpha =0.75`$ (dashed line). These results have been obtained after an initial impulse excitation, $`P_{n_0}(t=0)=\delta _{n_0,N/2}`$. In our calculations for $`\alpha =0`$, the self-expanded chain method with initial chain size $`N=1000`$ was used to minimize end effects. Throghout the numerical integration process we kept the fraction of the total energy $`H`$ at the ends of the chain \[$`h_0(t)/H`$ and $`h_N(t)/H`$\] smaller than $`10^{300}`$ for all times. As shown in Fig. 6, we find a long-time superdiffusive behavior for $`\alpha =0`$, in agreement with previous analytical and numerical results for energy transport in harmonic chains with uncorrelated random masses under an impulse initial excitation datta2 . In contrast, for $`\alpha >0`$ we cannot use the self-expanded chain method due to the long-range character of the mass correlations. Therefore, chains with $`N=10000`$ masses were considered, and the runs stopped whenever the fraction of the total energy at the chain ends achieved $`10^{300}`$. For $`\alpha =0.75`$ the time-dependence of the scaled energy second moment $`M_2(t)/t^{1.5}`$ typically represents a weak long-range correlated case. In such a case we also find superdiffusive behavior for long times. On the other hand, in the strong correlated regime, $`\alpha >1`$, a breakdown in the superdiffusive behavior sets up. Fig. 7 shows the time-dependence of the scaled energy second moment, $`M_2(t)/t^2`$, for $`\alpha =1.5`$ (dotted line) and $`\alpha =2.0`$ (dashed line). Associated with the emergence of extended vibrational modes in the low-energy region, the second moment $`M_2(t)`$ displays a long-time ballistic behavior.

### III.2 Displacement excitation

The long time behavior of the second moment $`M_2(t)`$ in uncorrelated random chains with initial displacement excitation is significantly different from the corresponding behavior with impulse initial excitation datta2 ; wagner . Analytical calculations predict that $`M_2(t)t^{0.5}`$, a result that has been corroborated by numerical techniques datta2 . For $`\alpha =0`$ we indeed reproduce this behavior, as shown in Fig. 8 for the scaled second moment $`M_2(t)/t^{0.5}`$ versus time $`t`$ with initial displacement excitation $`Q_{n_0}(t=0)=\delta _{n_0,N/2}`$. Again, we find that this asymptotic subdiffusive behavior remains true for $`0\alpha <1`$ (dashed line in Fig. 8). For strong correlations ($`\alpha >1`$), which induce the emergence of new extended vibrational modes in the low-energy region, the energy transport is faster than in the subdiffusive regime and again assumes a ballistic nature, as shown in Fig. 9.

## IV Summary and Conclusions

In this paper we have studied the nature of collective vibrational modes in harmonic chains with long-range correlated random masses $`m_n`$, with spectral power density $`S1/k^\alpha `$. By using a transfer matrix method and exact diagonalization, we have computed the localization length and the participation ratio of all normal modes. Our results indicate that in the strong correlations regime, $`\alpha >1`$, there is a phase of extended low-energy vibrational modes. In this sense, long-range correlations in the mass distribution induce the emergence of a delocalization transition in harmonic chains similar to the one observed to occur with one-magnon excitations in ferromagnetic chains with random couplings delson ; mauricio  and with one-electron eigen-states in the random hopping Anderson model chico2 . We have also studied the energy transport in this harmonic chain model. The spread of the energy second moment $`M_2(t)`$ is shown to be strongly dependent on the existence of non-scattered vibrational modes and initial excitation. We have also found that, associated with the emergence of a phase of low-energy extended collective excitations, $`M_2(t)`$ displays a crossover from an anomalous sub- or super-diffusive regime (depending on the initial impulse or displacement excitation, respectively) to an asymptotic ballistic behavior. The above findings indicate that the thermal conductivity can be strongly influenced by the presence of long-range correlations in the random distribution of masses and we hope that the present work will stimulate further studies along this direction.

## V Acknowledgments

This work was partially supported by CNPq, CAPES and FINEP (Brazilian agencies). MLL also acknowledges the partial support of FAPEAL (Alagoas state agency).


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# Ab initio investigation of VOSeO3, a spin gap system with coupled spin dimers

## Abstract

Motivated by an early experimental study of VOSeO3, which suggested that it is a quasi-2D system of weakly coupled spin dimers with a small spin gap, we have investigated the electronic structure of this material via density-functional calculations. These ab initio results indicate that the system is better thought of as an alternating spin-1/2 chain with moderate interchain interactions, an analog of (VO)2P2O7. The potential interest of this system for studies in high magnetic field given the presumably small value of the spin gap is emphasized.

PACS numbers: 75.30.Gw, 75.10.Jm, 78.30.-j

The search for low-dimensional s=$`\frac{1}{2}`$ materials with a singlet-triplet gap in the spin excitation spectrum has been a very active field of research since the discovery of high Tc superconducting cuprates. The original motivation came from the possible connection between spin-gap and superconductivity, an issue still intensely debated in the context of cuprates. It became clear however with the extensive investigation of spin ladders that even purely insulating magnets with a spin gap can exhibit a very rich physics. The basic idea is quite simple: When the gap of a system consisting of weakly coupled dimers is closed by a strong enough magnetic field, some dimers are promoted to triplets. These triplets behave as a gas of quantum particles, and they can undergo different kinds of phase transitions as a function of magnetic field or temperature depending on dimensionality, topology, etc… To reach this regime however, one needs systems with moderate gaps - up to 20 K or so. This is the typical range of magnetic coupling in organic materials, and the first investigations have been accordingly carried out on organic systems. These systems are tricky however, and even the most extensively studied organic ladder, Cu2(C5H12N2)2Cl4, is still a subject of debate and controversies. The difficulties with organic systems are two-fold: the exchange paths are not directly evident on the basis of the structure, and it is in most cases impossible to grow large single crystals.

These problems are usually much easier to solve in inorganic transition-metal compounds. The main difficulty there comes from the order of magnitude of the exchange integrals - typically several hundreds of degrees Kelvin - but if the geometry is such that the exchange integrals are reduced substantially in the spirit of the Goodenough-Kanamori-Anderson rules, then the low-temperature properties are usually easier to reach. Several qualitatively different classes of behaviour have been identified so far in this family, among which are incommensurate spin-spin correlations in the spin-Peierls high-field phase of CuGeO3, magnetic field-induced long-range order in TlCuCl3 and KCuCl3, and magnetization plateaux in SrCu2(BO3)2 due to magnetic field-induced localization of spin-triplets. The behaviours reported so far do not exhaust the possibilities though.

In that respect, the vanadyl system VOSeO3 is potentially very interesting. This compound was first investigated by Trombe et al., who synthetized the system, determined its structure, and measured the temperature dependence of the susceptibility. They concluded that the system consists of weakly coupled dimers, and that the residual couplings are presumably of two-dimensional character. Besides, although the susceptibility data reported by Trombe et al. do not allow the determination of the spin gap because of a large Curie tail, the location of the maximum of the susceptibility suggests that the gap is probably in the appropriate range to be closed by a magnetic field. However, the details of the dominant interactions, their origin as well as the role of the active orbitals at the Fermi surface could not be quantitatively discussed in that work, and the conclusions are only preliminary.

In order to check the validity of this analysis, and in particular to determine whether the couplings are indeed essentially two-dimensional, we have performed an ab initio calculation of the electronic properties of this system, followed by a tight-binding-downfolding analysis in order to define the important hopping parameters in this compound. As we shall see, the emerging picture is somewhat different, although not less interesting, than that guessed by Trombe et al..

In order to understand the electronic behavior of this system, an examination of the crystal structure is essential. VOSeO3 crystallizes in the monoclinic space-group P21/c with lattice parameters $`a`$ = 4.0168 $`\AA `$, $`b`$ = 9.788 $`\AA `$, $`c`$= 8.001 $`\AA `$, $`\beta `$ = 99.42o, and it contains four formula units per primitive unit cell. The vanadium ions V4+ form square pyramids with the neighboring oxygens. Two adjacent up and down square pyramids share an edge and build dimeric \[V2O8\]8- units. These units form chains along the $`x`$ direction (see Fig. 1 (a)) and are linked through Se atoms in the $`yz`$ plane as shown in Fig. 1 (b). The vanadium atom in the square pyramid is shifted towards the apex oxygen and forms a short vanadium-oxygen bond ($`d=1.611\AA `$) characteristic of a vanadyl ion VO2+. The distance between two V4+ ions within the dimeric unit is of $`d=3.175\AA `$ while the distance between two dimeric units along $`x`$ is $`d=4.015\AA `$ and along $`z`$ is $`d=4.841\AA `$.

We have carried out a first-principles study based on the density-functional theory (DFT) in order to derive the electronic properties of VOSeO3. We have used the generalized gradient approximation (GGA) in order to include the non-local effects within the gradient approximation to go beyond the local density approximation (LDA). Calculations have been performed within the framework of both the full-potential linearized augmented plane wave (LAPW) method based on WIEN97 code and the linearized muffin tin orbital (LMTO) method based on the Stuttgart TBLMTO-47 code. The results obtained by both methods are in agreement with each other.

In Fig. 2 we show a plot of the band structure along the symmetry path in the Brillouin zone $`\mathrm{\Gamma }`$ = (0, 0, 0), B=(-$`\pi `$,0,0), D=(-$`\pi `$,0,$`\pi `$), Z=(0, 0, $`\pi `$), $`\mathrm{\Gamma }`$, Y=(0,$`\pi `$,0), A=(-$`\pi `$, $`\pi `$, 0), E=(-$`\pi `$, $`\pi `$, $`\pi `$). This system shows four narrow bands (four since the unit cell has four vanadium atoms) at the Fermi level with a bandwith of about 0.5 eV. These bands are of vanadium 3dxy character (in the local frame of reference with the z axis pointing along the axis connecting the vanadium ion and the apical oxygen of the square pyramid) with small mixing of oxygen $`p`$ characters. They are separated by a gap of about 2 eV from the lower valence bands and a gap of 0.1 eV from the higher-unoccupied conduction bands. The system is half-filled and the insulator behavior observed in this system should be explained by the effect of electron correlation which is not taken fully into account in the LDA or GGA calculations. Note that the dispersion along the $`x`$ axis (chain direction) is small while in the $`yz`$ plane the dispersion is of about 200 meV. This behavior already indicates that the important interactions in this system will be in the $`yz`$ plane. We shall analyze this point in more detail in terms of an effective hamiltonian with parameterized hopping integrals.

We have employed LMTO-based downfolding and tight-binding analysis on the ab initio results to obtain an effective few-orbital tight-binding description of this material. The downfolding method consists in deriving a few-orbital effective Hamiltonian from the full LDA or GGA Hamiltonian by downfolding the inactive orbitals in the tails of the active orbitals kept in the basis chosen to describe the low-energy physics. This process results in renormalized effective interactions between the active orbitals, V dxy in the present case. By Fourier transforming the downfolded hamiltonian $`H_kH_R`$,

$`H_R={\displaystyle \underset{i,j}{}}t_{ij}(c_j^{}c_i+c_i^{}c_j)`$ (1)
one can then extract the effective hopping matrix elements $`t_{ij}`$ between the vanadium ions. The comparison between downfolded-tight-binding bands and the DFT bands are shown in Fig. 3. The band dispersion of the four-band complex close to the Fermi level can be reproduced well by considering a few short-ranged hopping parameters (see Fig. 1): $`t_d`$ is the intradimer hopping between two edge-sharing V4+O5 pyramids and it is expected to give the largest contribution since it corresponds to a superexchange path V-O-V ($`\alpha `$ $``$ 103o). Its value is essentially related to the width of the four-band set. In Fig. 4 we show the projection of the electron density on the $`zy`$ plane (compare with Fig. 1(b) ), where the contribution of the Vdxy-Op-Vdxy path to the intradimer coupling can be clearly identified.

The next important hopping integral is $`t_2`$ which describes the interdimer coupling along the $`z`$ direction. Other hopping parameters in the $`yz`$ plane, $`t_4`$, $`t_1`$, $`t_3`$ are smaller but non-negligible. They are responsible for the band-splitting along $`\mathrm{\Gamma }D`$ and dispersion along $`ZY`$. Note that the pathes described by $`t_3`$ and $`t_4`$ are not equivalent as can be observed in the electron density plot of Fig. 4 (compare with Fig. 1). The hopping integral along the chain direction $`x`$, $`t_x`$ proves to be very small, which indicates that this interaction path is negligible. This is to be expected from the fact that the active dxy orbital defined in the rotated local frame of reference with the $`z`$ axis turned along the vanadium -apical oxygen, has very weak interaction with the apical oxygen $`p`$ orbital. Still there are two more parameters $`t_v`$ and $`t_s`$ which are not to be neglected since they are responsible for the band splitting along the path $`DZ`$ and dispersion along $`YA`$. This system shows a very similar behavior to CsV2O5 as well as (VO)2P2O7 though in those cases important pathes of interaction where provided through V5+O4 and P5+O4 tetrahedra groups respectively, which are not present in VOSeO3. Instead, Se4+O3 trigonal pyramid groups contribute decisively to the interdimer interaction pathes in VOSeO3. Those groups can be considered as playing the equivalent role to the tetrahedra groups in the above mentioned compounds.

A detailed comparison between the hopping parameters in VOSeO3 and CsV2O5 confirms the similitude of their behavior (compare $`t_d`$, $`t_2`$, $`t_4`$ with $`t_1`$, $`t_3`$, $`t_5`$ in Ref. ). There is a quantitative distinction though between both systems which is related to the band-splitting in VOSeO3 along the path $`DZ`$ described by the hopping parameters $`t_v`$ and $`t_s`$ which is not present in CsV2O5.

The analysis of the effective tight-binding model for VOSeO3 leads us to conclude that this system shows a coupled spin dimer behaviour with important interdimer coupling along the $`z`$ direction and moderate to negligible couplings along $`y`$ and $`x`$. This picture provides a quantitative description of the important interactions in VOSeO3 as opposed to that of Trombe et al. on the basis of their susceptibility data.

An estimate of the exchange integral related to the dominating interdimer interaction parameter $`t_d`$ can be obtained by using the relation J $``$ $`4t_d^2/U`$ where $`U`$ is the effective onsite Coulomb repulsion on the vanadium site. Such an estimate is valid since the path described by $`t_d`$ corresponds to a V-O-V superexchange path. Values of U $``$ 4-5 eV have been proposed for other vanadyl systems. Assuming that this value is similar for VOSeO3 we get a J $``$ 5 meV $``$ 55 K which is of the same order of magnitude as the J value obtained by Trombe et al. (J $``$ 30K) from the analysis of their susceptibility data.

We hope that the present results will motivate further experimental efforts to understand the properties of this system. It would be particulartly interesting to investigate its properties under high magnetic field since its topology is a priori different from that of other materials in which the spin gap could be closed.

We acknowledge useful discussions with P. Millet and the support of the Swiss National Fund and the Deutsche Forschungsgemeinschaft.


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# Notes on Euclidean de Sitter space

## 1 Introduction

De Sitter space has been of recent interest, mainly due to the discovery that the universe has a small positive cosmological constant. De Sitter space could thus be the natural limiting spacetime for the universe. Also, as it is the most symmetric spacetime with a positive cosmological costant, it is natural to investigate quantum gravity on de Sitter. This has already been attempted in several recent approaches . Another interesting feature of de Sitter space is the presence of a horizon for a timelike observer. Associated with this horizon is an entropy, similar to black holes. A microscopic description of this entropy may lead to a better understanding of entropy associated with cosmological horizons in more general contexts.

The issue of the microscopic origin of entropy for de Sitter space has been dealt with in many different Lorentzian and Euclidean approaches, particularly in $`(2+1)`$ dimensions . While most of the computations focus on the part of de Sitter space accessible to the timelike observer, computations based on the recently proposed dS/CFT correspondence describe de Sitter entropy in terms of degrees of freedom of a CFT at past/future infinity. In this letter, we discuss aspects related to the former approach, namely, we take the view that the degrees of freedom corresponding to the entropy are associated with information loss across the horizon of the timelike observer. Therefore, it is the part of de Sitter spacetime accessible to the timelike observer that is physically relevant (i.e the causal diamond, a point of view emphasised in ).

In computing the entropy in a Euclidean approach, this view must be reflected. That is, we must look for the Euclidean continuation of the part of de Sitter spacetime accessible to the timelike observer. This Euclidean continuation, and its topology are tricky issues - as we show in the case of $`(2+1)`$-d de Sitter spacetime. The Euclidean continuation of the part of spacetime seen by a timelike observer is not a three-sphere, even though the metric continues to the three-sphere metric. It is in fact, a three-hemisphere. However, there are more subtleties - entropy of de Sitter space arises in the Euclidean approach in a ‘stretched horizon’ picture which has been used earlier to explain black hole entropy . This makes the relevant topology not a three-hemisphere but a solid torus! The ‘stretched horizon’ picture is necessitated whenever boundary conditions are to be imposed at the horizon. In the Euclidean continuation, the horizon is a degenerate surface, and the boundary conditions must be imposed at the stretched horizon.

All these above results are shown for $`(2+1)`$-d de Sitter spacetime. We also comment finally about generalisations of these statements to higher dimensions.

## 2 Three dimensional Euclidean de Sitter

As is well-known, de Sitter spacetime can be thought of as a hyperboloid embedded in Minkowski spacetime of one dimension higher.

The Penrose diagram of de Sitter space is given in Figure 1. A metric that covers all of $`D`$ dimensional de Sitter space with cosmological constant $`\mathrm{\Lambda }`$, called the global metric is

$`ds^2=d\tau ^2+L^2\mathrm{cosh}^2(\tau /L)d\mathrm{\Omega }_{D1}^2`$ (1)
Here, $`\mathrm{\Lambda }=\frac{(D1)(D2)}{2L^2}`$. The topology of global de Sitter space is thus $`S^{D1}R`$. In these coordinates, however, there is no horizon. The metric is also time-dependent. One can describe the portion of de Sitter space visible to a timelike observer (either patch II or IV in the Penrose diagram with the observer at $`r=0`$) by the metric

$`ds^2=V(r)dt^2+V(r)^1dr^2+r^2d\mathrm{\Omega }_{D2}^2`$ (2)
where

$`V(r)=1{\displaystyle \frac{r^2}{L^2}}`$ (3)
In these coordinates, the cosmological horizon is manifest, and lies at $`r=L`$. Thus, for a timelike observer, $`0rL`$. The topology of the part of spacetime within this horizon is $`B_{D1}R`$. Here $`B_{D1}`$ refers topologically to a solid ball in $`D1`$ dimensions, with a boundary which is $`S^{D2}`$. Rewriting the metric (2) with the change of coordinates $`r=L\mathrm{sin}\mathrm{\Theta }`$, we get

$`ds^2=\mathrm{cos}^2\mathrm{\Theta }dt^2+L^2d\mathrm{\Theta }^2+L^2d\mathrm{\Omega }_{D2}^2`$ (4)
where the region within the horizon is given by $`0\mathrm{\Theta }\pi /2`$ and the horizon is at $`\mathrm{\Theta }=\pi /2`$. Equal time surfaces in these coordinates look like $`(D1)`$-hemispheres. There is no contradiction with (2), as a solid ball in $`D`$ dimensions is topologically equivalent to a $`D`$-hemisphere. For example, a solid ball in two dimensions is a disc \- which is equivalent topologically to a two-hemisphere.

We now look at the Euclidean continuations of (1) and (2). We specialize in all the following discussions to the case of $`(2+1)`$-d de Sitter spacetime. Let us first study the Euclidean continuation of the global de Sitter metric (1).

The Euclidean continuation of the global metric (1) for three dimensional de Sitter space is obtained by a Wick rotation of the time coordinate $`\tau _E=i\tau `$. The period of $`\tau _E`$ is $`\beta =2\pi L`$; obtained from the condition that the metric be regular everywhere. To avoid rescaling and defining too many new coordinates, let us set $`L=1`$. The metric is

$`ds^2=d\tau _E^2+\mathrm{cos}^2\tau _E(d\theta _1^2+\mathrm{sin}^2\theta _1d\theta _2^2)`$ (5)
where $`\theta _1`$ and $`\theta _2`$ are angles parametrising the two-sphere equal time surfaces of the Lorentzian global metric. The metric (5) is clearly the metric on a three-sphere, and therefore the topology of three dimensional global Euclidean de Sitter space is $`S^3`$. The correct range of coordinates that cover the three-sphere completely are the usual $`0\theta _1\pi `$, $`0\theta _22\pi `$; and now $`\pi /2\tau _E\pi /2`$.

One can also consider the Euclidean continuation of the metric on the static patch (2). This is obtained by taking $`t_E=it`$. The metric is

$`ds^2=(1r^2)dt_E^2+(1r^2)^1dr^2+r^2d\varphi ^2`$ (6)
In addition, we make the Euclidean time periodic with its period $`\beta =2\pi `$ (as $`L=1`$).

We can make a coordinate change from the static coordinates $`(t_E,r,\varphi )`$ to the global coordinates $`(\tau _E,\theta _1,\theta _2)`$ through the transformations :

$`\varphi `$ $`=`$ $`\theta _2`$
$`r`$ $`=`$ $`\mathrm{cos}\tau _E\mathrm{sin}\theta _1`$
$`\mathrm{tan}t_E`$ $`=`$ $`{\displaystyle \frac{1}{\mathrm{cos}\theta _1}}\mathrm{tan}\tau _E`$ (7)
These transformations cast the metric (6) into the three-sphere metric (5). However, when we describe de Sitter space using the static patch metric (2), we are interested in the spacetime accessible to the timelike observer at $`r=0`$ which is either patch II or IV, not both. The Euclidean continuation relevant to this physical situation should reflect this fact. This should be naturally seen in the range of the above coordinates - the relevant ranges are those for which only one of the patches II or IV is described.

In fact, the Euclidean continuation describing only one static patch is not a sphere, but a hemisphere : the coordinate $`\theta _1`$ must only take half the usual range required to cover the three-sphere. In order to see this, we consider point masses in de Sitter space. In three dimensions, these solutions have been well-studied by t’Hooft, Deser and Jackiw for flat space in  and for non-zero cosmological constant by Deser and Jackiw in . The point mass geometries are simply wedges of de Sitter space with a wedge proportional to the mass. Also, for the case of positive cosmological constant, there is no one-particle solution and the lowest number of point masses one can have is two. We reproduce below the form of the solution. In the original coordinates of Deser and Jackiw , the Lorentzian static metric solution corresponding to point masses can be parametrised as

$`g_{00}=N^2(𝐫)`$
$`g_{0i}=0`$
$`g_{ij}=\psi (𝐫)`$ (8)
The two-space can be expressed in terms of complex coordinates $`z,\overline{z}`$, where $`z=x+iy=Re^{i\chi }`$.

The interval in two-space (at constant time) is

$`dl^2=\psi dzd\overline{z}`$ (9)
Following Deser and Jackiw, one can define the function $`V(z)`$ such that

$`2\psi ^1_{\overline{z}}N=\mathrm{\Lambda }V(z)`$ (10)
and a new variable $`\zeta `$

$`\zeta ={\displaystyle \frac{1}{2}}\left[{\displaystyle ^z}{\displaystyle \frac{dw}{V(w)}}+{\displaystyle ^{\overline{z}}}{\displaystyle \frac{d\overline{w}}{V(\overline{w})}}\right]`$ (11)
Then, the form of the solution is

$`\psi ={\displaystyle \frac{ϵ}{\mathrm{\Lambda }V(z)V^{}(\overline{z})\mathrm{cosh}^2\sqrt{ϵ}(\zeta \zeta _0)}}`$
$`N=\sqrt{ϵ}\mathrm{tanh}\sqrt{ϵ}(\zeta \zeta _0)`$ (12)
Here, $`ϵ`$ and $`\zeta _0`$ are constants. $`ϵ`$ is restricted to be positive. On performing the transformations

$`\mathrm{sin}\mathrm{\Theta }={\displaystyle \frac{1}{\mathrm{cosh}\sqrt{ϵ}(\zeta \zeta _0)}}`$
$`\varphi ={\displaystyle \frac{\sqrt{ϵ}}{2i}}\left[{\displaystyle ^z}{\displaystyle \frac{dw}{V(w)}}{\displaystyle ^{\overline{z}}}{\displaystyle \frac{d\overline{w}}{V^{}(\overline{z})}}\right]`$ (13)
the metric (8) then reduces to the static form of the de Sitter metric (4) - except that the ranges for the coordinates will have to be worked out carefully. In general, they will be different from the usual ranges for de Sitter space, reflecting the presence of point masses in the spacetime.

Now, solutions corresponding to various distributions of point masses can be realised by fixing a form for the function $`V(z)`$ \- the strengths and locations of the zeroes and poles of $`V`$ then determine the masses and their locations. In the simplest case,

$`V=c^1z`$ (14)
Then, also using the single-valuedness of $`\chi `$ and $`\zeta `$, we get $`\zeta =c\mathrm{ln}R`$. We can rewrite $`\zeta _0=c\mathrm{ln}R_0`$. Then,

$`\psi ={\displaystyle \frac{ϵc^2}{\mathrm{\Lambda }R^2\mathrm{cosh}^2\sqrt{ϵ}c\mathrm{ln}R/R_0}},`$
$`N=\sqrt{ϵ}\mathrm{tanh}\sqrt{ϵ}c\mathrm{ln}R/R_0`$ (15)
For (14), we can perform the transformation (13) to the de Sitter static coordinates and see the range and behaviour of $`\mathrm{\Theta }`$ and $`\varphi `$. We obtain

$`\varphi =\sqrt{ϵ}c\chi `$
$`\mathrm{sin}\mathrm{\Theta }={\displaystyle \frac{2}{(R/R_0)^{\sqrt{ϵ}c}+(R/R_0)^{\sqrt{ϵ}c}}}`$ (16)
Observing the form of the Deser-Jackiw solution (15) and the transformation to the static coordinates $`\varphi `$ and $`\mathrm{\Theta }`$, we note the following :

1) The periodicity of $`\varphi `$ is not $`2\pi `$, but $`2\pi \sqrt{ϵ}c`$ \- to be interpreted as a wedge at the location of the point mass with defect angle at the wedge proportional to $`(1\sqrt{ϵ}c)`$.

2) There is however no single point mass solution! This is in fact a two-particle solution. As the coordinate $`R`$ goes over its full range from $`0`$ to $`\mathrm{}`$, $`\mathrm{\Theta }`$ goes from $`0`$ to $`\pi `$. But at $`\mathrm{\Theta }=0`$ and $`\mathrm{\Theta }=\pi `$, locally, we have a wedge - due to the non-standard periodicity of $`\varphi `$. Thus constant time slices are spheres with a wedge removed - corresponding to a point mass each at the north and south poles making this a two-particle solution. In terms of the coordinate $`r`$ in the static metric (2), $`r`$ goes from $`0`$ to $`1`$ (horizon) and back to $`0`$ for this range of $`\mathrm{\Theta }`$. Thus, the region around each mass (the hemisphere) can be described by the coordinate $`r`$ and the mass is at $`r=0`$. This is the region II or IV in the Penrose diagram in Figure 1 where the north(N) and south(S) poles are indicated. This also makes clear that each timelike observer can see only one mass - the region with the ‘mirror’ mass is in a causally disconnected part of spacetime.

Since this is a static solution, Euclideanisation is simply $`t_E=it`$, and $`t_E`$ is periodic. Thus the Euclidean continuation of the above solution is two point masses at the antipodes of a three-sphere. But since a timelike observer can see only one of the two masses, in the Euclidean continuation of the region accessible to this observer, we should not consider the full three-sphere, but the three-hemisphere.

This naturally remains true when the ‘strength’ of the point mass \- i.e, the defect angle is taken to zero, and we have empty de Sitter space 111We note here that the notion of mass in de Sitter space is not well-defined due to the absence of a globally timelike Killing vector.. Thus, in (7), this implies that the range of coordinates should be such that they cover the hemisphere - and therefore, $`0\theta _1\pi /2`$.

## 3 De Sitter entropy in three dimensions

We have shown above that the static patch metric describing the part of spacetime seen by the timelike observer has a Euclidean continuation which is the metric on a three-sphere: however, it covers only the three-hemisphere due to the correct range of coordinates. In this section, we examine the question of what is the relevant manifold for describing de Sitter entropy in a Euclidean computation. Surprisingly, the answer is not a three-hemisphere, but a solid torus. Each static patch (II or IV in Figure 1) has a topology $`D_2R`$ where $`R`$ indicates the time direction. The boundary of the disc $`D_2`$ is the horizon. Now, since time is made periodic in the Euclidean continuation, for any fixed $`r<1`$ in (6), the topology of the Euclidean surface is a torus. If one looks at the Euclidean manifold for all values of $`r<1`$, this is a solid torus - with $`\varphi `$ parametrising the contractible cycle and the Euclidean time $`t_E`$ parametrising the non-contractible cycle. However, with respect to the metric (6), as $`r`$ varies from $`0`$ to $`1`$, the solid torus shrinks in size, as indicated in Figure 2. More precisely, the contractible cycle grows and the non-contractible cycle shrinks. At the horizon $`r=1`$, the contractible cycle has a maximum radius of $`1`$, and the non-contractible cycle degenerates to a point. Thus we have a topology change from a solid torus characterised by a non-contractible cycle to a solid ball. But since a solid ball is topologically the same as the three-hemisphere, we have recovered the three-hemisphere picture of the previous section. However, we are left with the following question: Which is the topology that correctly describes the entropy degrees of freedom in the Euclidean picture? Must we consider the three-hemisphere or the solid torus?

Before answering this question, it is instructive to look at :

1) The analogous situation for black holes, i.e what is the relevant Euclidean manifold that correctly describes black hole entropy?

2) Computations of de Sitter entropy in Lorentzian/Euclidean approaches.

We restrict ourselves to a study of entropy computations of the BTZ black hole  also in $`(2+1)`$ dimensions but with a negative cosmological constant - as there are many similarities with our case. The entropy computations exploit the connection between gravity in three dimensions and Chern-Simons theory  and the relevant degrees of freedom are degrees of freedom of a Chern-Simons theory on a manifold with boundary. It is well-known that standard Euclidean continuations of black hole spacetimes describe the region from the horizon to infinity and the horizon is a degenerate surface in the Euclidean manifold. It has been shown in  that the Euclidean continuation of the BTZ black hole is a solid torus. The horizon is a degenerate circle at the core of the solid torus parametrised by an angular coordinate $`\varphi `$ and situated at $`r=0`$ in Schwarzschild-like coordinates. The Euclidean time is now the contractible cycle of this solid torus. A partition function for this black hole in the Euclidean path integral approach has been derived in  using results from Chern-Simons theory. It was shown before in  that the leading contribution to the entropy could be obtained by considering boundary degrees of freedom of Chern-Simons theory, where the boundary is a ‘stretched horizon’. The horizon itself is a circle, and the stretched horizon is a torus tube surrounding this horizon, i.e at a small non-zero value of $`r`$. One then imposes invariance under residual diffeomorphisms (after imposition of boundary conditions) on the boundary states at the stretched horizon. This yields the correct semi-classical entropy on counting the states.

Now, looking at the analytic continuation of de Sitter from this perspective, we see that the de Sitter static patch is like ‘the inside’ of the black hole, i.e the horizon is now the outer, rather than the inner boundary of the physically accessible spacetime. In the BTZ case, the Euclidean topology is a solid torus. Euclidean time is a contractible cycle of the solid torus that shrinks to zero at the horizon. The horizon itself is a degenerate circle at the core of the solid torus. However, the stretched horizon at $`r>0`$ is not a circle but a torus. In the Euclidean de Sitter, we again have a solid torus topology - but Euclidean time is now the non-contractible cycle. We have a degenerate case at the horizon $`r=1`$, where the non-contractible cycle degenerates to a point - changing the topology from solid torus to the hemisphere. However, the stretched horizon is now at a value $`r<1`$, and its topology is again a torus as before. Considering the region from $`r=0`$ to the stretched horizon, the topology is that of a solid torus. Thus if the degrees of freedom corresponding to the entropy reside on the stretched horizon, the three-dimensional topology of interest is a solid torus.

Let us examine the various computations of de Sitter entropy both in the Lorentzian and Euclidean approaches. Maldacena and Strominger  have used the Chern-Simons formulation of three-dimensional gravity to describe the entropy. They consider Chern-Simons theory on the Lorentzian static patch manifold \- which is $`D_2R`$. Then, boundary conditions are imposed on the fields at the cylindrical boundary which is the horizon. These boundary conditions are motivated by earlier work on BTZ black holes  and encode the fact that the boundary is an apparent horizon. Then, a WZW conformal field theory is induced on this boundary. The physical states must obey the remnant of the Wheeler-de Witt equation, i.e invariance under diffeomorphisms which preserve the boundary conditions. A simple counting of states gives the correct entropy, and the states lie on the cylindrical boundary. If an analogous computation were attempted in the Euclidean picture, it seems that the degrees of freedom on the cylindrical boundary would now be the degrees of freedom on the torus obtained by compactifying time. Also, as we saw in the Euclidean BTZ entropy computation, the imposition of the remnant of the Wheeler-de Witt equation will have to be done at the stretched horizon, as the horizon itself is a degenerate surface in the Euclidean picture. Considering the stretched horizon in the Euclidean de Sitter case implies as mentioned before, that the relevant Euclidean manifold is a solid torus.

There have been Euclidean computations using the solid torus topology. In , it was claimed that the relevant space was an infinitesimal tube around the timelike observer, which on Euclideanisation is a solid torus. More recently, a partition function for de Sitter space was proposed  using results from Chern-Simons theory on a solid torus. From this computation, it is clear that the partition function is independent of the location of the toral boundary. This computation gives the correct semi-classical entropy and also predicts a first order correction to this entropy, which agrees with corrections obtained from other unrelated approaches, like the dS/CFT correspondence.

## 4 Generalisation to higher dimensions

The above discussion strongly points to the relevant Euclidean manifold for computing $`dS_3`$ entropy being a solid torus. But we have argued this taking specific instances in three dimensions, which use the connection between Chern-Simons theory and gravity. A natural question to ask would be, how much of this generalises to higher dimensions? The Euclideanisation of $`n`$-dimensional global $`dS_n`$ is an $`n`$-sphere - and by previous arguments, the Euclidean continuation of the region relevant to each timelike observer is an $`n`$-hemisphere. Likewise, the static patch has a topology $`B_{n1}R`$ \- where $`B_{n1}`$ is an $`(n1)`$ dimensional solid ball, and $`R`$ denotes the time direction. The Euclidean continuation of this, for $`r<1`$ (horizon) is $`B_{n1}S^1`$. Including $`r=1`$ makes this manifold an $`n`$-hemisphere. Although many aspects of the discussions in the previous sections are specific to three dimensions, it is true that in a Euclidean continuation of a static metric with horizon, the horizon becomes a degenerate surface. Thus in an entropy computation involving boundary conditions at the horizon, in the Euclidean continuation, the boundary conditions must be imposed at the stretched horizon. It is therefore likely that the importance of the stretched horizon in Euclidean computations of black hole entropy may be general, and valid in any dimension. This suggests that in any physical situation involving the region of $`dS_n`$ seen by the timelike observer, particularly for understanding entropy, the correct topology in the Euclidean picture is $`B_{n1}S^1`$. It would be interesting to explore the consequences of such an idea in cosmological situations.

## Acknowledgements.

I would like to thank S. Carlip for useful comments on the draft of this paper. This work is supported by a fellowship from the Alexander von Humboldt Foundation.


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# Microwave measurements of the photonic bandgap in a two-dimensional photonic crystal slab

Also at \]Departamento de Física, Universidade Federal de Alagoas, Cidade Universitária, 57072-970, Maceió, AL, Brazil. Also at \]Astronomy Department; University of California; Berkeley, CA 94720-3411.

## Abstract

We have measured the photonic bandgap in the transmission of microwaves through a two-dimensional photonic crystal slab. The structure was constructed by cementing acrylic rods in a hexagonal closed-packed array to form rectangular stacks. We find a bandgap centered at approximately 11 GHz, whose depth, width and center frequency vary with the number of layers in the slab, angle of incidence and microwave polarization.

There has been much recent interest in photonic bandgap materials Yablonovitch1994 , especially in two-dimensional (2D) periodic dielectric structures, also known as photonic crystal slabs Reese2001 . These structures offer the possibility of guiding light along their extended (non-periodic) dimension and are much more easily constructed than full three-dimensional (3D) photonic crystals.

Micro-machined photonic bandgap crystals have been both fabricated and experimentally characterized Ozbay1996 . Several authors have performed theoretical calculations of bandgaps in these materials Birks1995 ; Joannopoulos1999 , as well as experimental studies of the transmission through a 2D photonic crystal slab at a wavelength of 1.55 nm Joannopoulos2000 . In addition, applications of these and other similar kinds of photonic crystals to microwave mirrors, substrates for planar antennas, and photonic crystal heterostructures, have already been proposed and studied Malloy1996 . A one-dimensional photonic crystal bandgap has also recently been observed in the radio-frequency region Hache2002 .

In the visible and near-infrared part of the spectrum, there has been much recent progress in the fabrication of 2D “photonic crystal fibers” Cregan1999 . One type of these optical fibers consists of 2D hexagonal-close-packed glass structures, fabricated by stretching out a macroscopic hexagonal lattice of heated, hollow glass cylinders into a microscopic glass structure of the same geometry. These structures can also be constructed with a central “defect,” such as a hexagonal central hole consisting of seven nearest-neighbor hollow cylinders removed from the center of the structure. The resulting hexagonally shaped central hole can serve as a waveguide for electromagnetic radiation, since the surrounding periodic dielectric structure (cladding) possesses a photonic bandgap. Inside the cladding structure only evanescent wave solutions should be able to propagate transversely to the central axis of the structure.

As a first step towards the study of the properties of these 2D optical waveguide structures, we have performed some measurements of an analogous dielectric structure in the microwave region of the electromagnetic spectrum. Since Maxwell’s equations are scalable, it should be possible to directly apply the results obtained in the microwave region to structures designed for different wavelengths, such as the visible and near infrared. There are at least two significant reasons for conducting these studies with microwave-scale structures. First, their large scale allows relatively easy fabrication and characterization. Second, without any scaling, these low-loss periodic dielectric structures could be relevant for electron beam devices at microwave and millimeter wavelengths (e.g., travelling-wave tubes and backward-wave oscillators). This is especially significant since electron beams could interact strongly with electromagnetic waves at these wavelengths when they co-propagate either longitudinally down a central hole, or transversely across the top surface of these periodic dielectric structuresNLGW2001 . One possible future application of hollow-core photonic crystal fibers is the acceleration of relativistic electrons to high energies using short-duration laser pulses co-propagating along with a relativistic electron beam inside the fiber. The results of our measurements should be directly relevant to the design of these kinds of electron beam devicescapri2000 .

Theoretical calculations of the bandgap structure of periodic holes in a hexagonal array have been carried out by Johnson et alJoannopoulos1999 ; Foteinopoulou2001 . The structure used in our experiment is similar to the one considered in these calculations, except for the presence of small, triangular, interstitial holes between each trio of adjacent acrylic rods, which we believe are negligible for the determination of the bandgap. The Johnson calculations show that for a lattice constant $`a`$, hole diameter $`d=0.9a`$, and slab thickness $`0.6a`$, the bandgap should be located at $`\nu _{\mathrm{bg}}0.4c/a`$. For our system this implies $`\nu _{\mathrm{bg}}10`$ GHz. Based on optical fiber experiments Cregan1999 , we expect that a photonic bandgap should be present in our structure around 12 GHz.

In Fig. 1 we show a schematic of the experimental apparatus used for the microwave transmission measurements. The photonic crystal slab was constructed by stacking together acrylic pipes (23 cm long, 1/2 inch outer diameter, 3/8 inch inner diameter) in a hexagonal lattice, resulting in a structure with an air-filling fraction of approximately 0.60. The pipes were then glued together at their surfaces of contact using a standard acrylic cementing solvent. The dielectric constant of acrylic (polymethyl-methacrylate) at 10 GHz is 2.59Gray1972 . The microwaves were generated by a commercial microwave network analyzer (Agilent 8722ES) connected to a microwave transmitter horn. The analyzer was swept from 8 to 14 GHz in 15 MHz increments. The slab and receiver horn were placed 1.6 m away in a box measuring 60 cm on a side, with microwave-absorbing walls. Microwaves entered the box through a 14 cm $`\times `$ 17 cm rectangular aperture. These dimmensions were chosen to minimize diffraction effects through the aperture without allowing leakage around the slab. We normalized transmission measurements by removing the slab and measuring the total microwave signal at the receiving horn. With the slab removed and the rectangular aperture closed, the microwave signal at the receiver is suppressed by more than 45 dB, indicating good shielding by the box.

In Fig. 2 we show the normalized microwave transmission as a function of frequency for various numbers of photonic crystal slab layers. For the case in which the electric field is perpendicular to the dielectric rods \[transverse magnetic or (TM)\], there is a clear bandgap centered at 11 GHz whose depth increases with the number of layers. The bandgap is about 1.5 GHz wide and its width and center frequency appears to be independent of layer number. Note that the minimum transmission value is above our background transmission, indicating that these measurements are above the noise. For the case of the electric field parallel to the rods \[transverse electric or (TE)\], we find a narrower ($``$ 1 GHz), shallower bandgap centered at 10.5 GHz. To quantify the bandgap depth, we average the transmission value for each slab layer number, in a frequency window from 10.5 GHz to 11.5 GHz in the TM case and 10.25 GHz to 10.75 GHz in the TE case. Fitting the results to an exponential decay, we find a $`1/e`$ power decay length of 5.2 layers and 8.1 layers, respectively.

We have also taken transmission measurements at various angles of incidence, using a 20-layered slab. The results are shown in Fig. 3 for a plane of incidence perpendicular to the dielectric rods (i.e. no wave-vector component perpendicular to the plane of periodicity). As was previously seen in Fig. 2, the configuration TM bandgap is deeper and wider than the TE bandgap. The angle data show that for both polarizations a larger angle of incidence shifts the bandgap to higher frequencies. Using the -15 dB points as a reference, a higher angle of incidence produces a narrower bandgap in the TE case but not in the TM case.

In conclusion, we have demonstrated the existence of a photonic bandgap in a 2D hexagonal photonic crystal slab. Its depth depends on the number of layers, with an exponential decay of transmission on the order of several layers. We have also measured the dependence of transmission on the angle of incidence and polarization of the incoming radiation, finding that the bandgap persists at high angles but is shifted and in certain cases narrowed.

This work was supported by ARO.


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# Higgs physics at a high luminosity e⁺e⁻ linear collider

## 1 INTRODUCTION

A linear collider of at least 500 GeV and a total luminosity of at least 1000 fb-1 has much potential for studying Higgs bosons and understanding the electroweak symmetry breaking and mass generation. Already at the CERN $`\mathrm{e}^+\mathrm{e}^{}`$ collider, LEP, enormous progress for Higgs boson searches has been made. At LEP-1  many search channels were almost background free and also at LEP-2  the sensitivity exceeded expectations, leading to a Standard Model (SM) Higgs boson mass limit of 114 GeV at 95% CL. A small indication at LEP of a 115 GeV SM Higgs boson could also be interpreted in extended models .

During the last 10 years, LC studies have evolved from discovery studies to studies of precision measurements. Recent milestones were set with the TESLA TDR , the Snowmass Study  and the international workshop on LC in Korea .

This review will focus on new results and developments. First, I will address the SM physics and discuss how precisely a future LC can determine the Higgs boson production mechanism. Indirect and direct branching ratio measurements are reviewed. Then the characterization of the Higgs boson potential, which will contribute to establishing the underlying mechanism of mass generation, is addressed. Higgs bosons could also be produced via Higgs-strahlung off top quarks. In the general two Higgs doublet model (2HDM) charged Higgs bosons are prominent. Various methods to determine the ratio of the vacuum expectation values of the two doublets, $`\mathrm{tan}\beta `$, are discussed. In the framework of the Minimal Supersymmetric extension of the SM (MSSM) or beyond, invisibly decaying Higgs bosons could be produced and their properties measured. Furthermore, the measurement of the Higgs boson parity is discussed as well as important possibilities to distinguish Higgs boson models. For several LC studies the relation to the LHC potential is addressed. The importance of beam polarization and the option of a $`\gamma \gamma `$ collider are reviewed elsewhere . Future LC Higgs studies will concentrate on more detailed detector simulations reflecting the progress in detector technologies, the second phase of a LC with center-of-mass energies up to 1 TeV for TESLA, and new theoretical developments, such as extra dimensions.

## 2 STANDARD MODEL PHYSICS

### 2.1 Higgs boson production mechanism

The expected SM Higgs production rate has a very large significance over the background ($`\sigma N_{\mathrm{sig}}/\sqrt{N_{\mathrm{bg}}}`$. More than $`100\sigma `$ is obtainable in the $`\mathrm{H}\mathrm{b}\overline{\mathrm{b}}`$ decay channel. For heavier Higgs bosons, the WW decay mode takes over. In relation to the LHC , a LC has a much larger sensitivity in the lower mass range, while the LHC can probe heavier Higgs bosons. At about 115 GeV mass, the LEP sensitivity reduces from about $`4\sigma `$ to $`2\sigma `$ . Figure 1 (from ) shows the SM Higgs boson detection significance.

The sensitivity to the general production cross section has been studied . The expected SM production cross section is much larger than the $`5\sigma `$ sensitivity to the cross section over a wide mass range. For lower masses the Higgs boson decay mode into a pair of b-quarks gives the largest sensitivity. Figure 2 (from ) shows also the cross section sensitivity for any Higgs boson decay mode, where the Higgs boson mass is reconstructed as the recoiling mass to the Z decay products. Even for models beyond the SM, the sensitivity to the cross section is much better than the expected minimal production cross section.

The Higgs boson will be produced via Higgs-strahlung and WW fusion by the two processes

$$\mathrm{e}^+\mathrm{e}^{}\mathrm{HZ}\mathrm{H}\nu \overline{\nu }\mathrm{b}\overline{\mathrm{b}}\nu \overline{\nu }\mathrm{and}$$

$$\mathrm{e}^+\mathrm{e}^{}\mathrm{WW}\nu \overline{\nu }\nu \overline{\nu }\mathrm{H}\nu \overline{\nu }\mathrm{b}\overline{\mathrm{b}}.$$

These production mechanisms can be distinguished by fitting the missing mass distribution  as shown in Fig. 3 (from ). Higgs-strahlung gives a shape like the dashed line, while Higgs boson fusion is represented by the dotted line. Their sum is given by the solid line and the simulated data is shown with error bars.

### 2.2 Indirect and direct branching ratio measurements

A LC will perform very high precision measurements of the Higgs boson branching fractions. The underlying production process is the Higgs-strahlung,

$$\mathrm{e}^+\mathrm{e}^{}\mathrm{HZ}\mathrm{H}\mathrm{}^+\mathrm{}^{},$$

where the associated Z boson decays into a lepton pair. Two methods are discussed to determine the Higgs boson branching ratio.

In the indirect method, the inclusive production cross section as the product of the Higgs boson production cross section and the branching fraction of the Z into leptons is determined:

$$\sigma _{\mathrm{inc}}=\sigma _{\mathrm{HZ}}BR(\mathrm{Z}\mathrm{}^+\mathrm{}^{}).$$

This measurement is independent of the Higgs boson decay mode. The mass recoiling to the lepton pair corresponds to the Higgs boson mass. An individual Higgs boson decay cross section is measured, which is the product of the Higgs boson production cross section and the Higgs and Z boson decay branching fractions:

$$\sigma (\mathrm{X})=\sigma _{\mathrm{HZ}}BR(\mathrm{Z}\mathrm{Y})BR(\mathrm{H}\mathrm{X}).$$

By taking the ratio of both cross sections the Higgs branching ratio can be determined, since the LEP experiments measured the Z decay branching fractions with high precision.

The Higgs boson branching ratios can also be determined directly from the HZ($`\mathrm{Z}\mathrm{}^+\mathrm{}^{}`$) event sample . The Higgs boson mass is reconstructed as the recoiling mass of the lepton pair:

$$m_\mathrm{H}=m_\mathrm{}^+\mathrm{}^{}^{\mathrm{recoil}}.$$

The simulation was performed for $`\sqrt{s}=360`$ GeV and $`=500`$ fb-1 . Figure 4 shows this event sample which is enriched with Higgs bosons by the indicated cuts. The expected signal distribution is given with error bars and the expected background as a histogram. In this event sample individual Higgs boson decay modes are selected. The resulting precision on the Higgs boson decay branching ratios as well as a preliminary combination of both methods  are listed in Table 1.

In relation to the LHC, a LC will achieve a much higher precision and will cover all decay modes. This would also allow precision testing of the fundamental relation between the Yukawa coupling and the Higgs boson mass:

$$g_{\mathrm{Hff}}m_\mathrm{f}.$$

### 2.3 Mass and width determination

Further properties of the Higgs boson, like its mass and decay width, can be determined with high precision. A study of a 240 GeV SM Higgs boson in the reactions

$$\mathrm{e}^+\mathrm{e}^{}\mathrm{HZ}\mathrm{WWZ}\mathrm{and}$$

$$\mathrm{e}^+\mathrm{e}^{}\mathrm{HZ}\mathrm{ZZZ}$$

has been performed . A very clear signal with only a few background events is expected. Figure 5 shows the expected signal and background mass distribution. The fit of the reconstructed mass peak leads to a mass resolution of 0.08% and an 11% error on the total decay width.

This result is shown in comparison with results from other reactions on the determination of the Higgs boson mass . Figure 6 shows results from a CMS study (curve 1) where the Higgs boson decays into a pair of Z bosons, which subsequently decay into muon pairs. The sensitivity reduction near 160 GeV is due to dominant decays into W pairs. The curves 2 and 3 show extrapolated results according to the cross section and branching ratio expectations for a LC operation at 350 and 500 GeV. In the low mass region indirect methods can be applied (curve 4) and for very low masses, the LHC has high sensitivity in the photon decay mode.

### 2.4 Characterization of the Higgs boson potential

A LC will be able to measure fundamental properties of the Higgs boson potential. The Higgs boson can decay into a pair of Higgs bosons:

$$\mathrm{e}^+\mathrm{e}^{}\mathrm{HZ}\mathrm{HHZ}.$$

Figure 7 illustrates this Higgs boson production reaction.

The self-coupling interaction can probe the shape of the Higgs boson potential through the relation

$$g_{\mathrm{HHH}}=3m_\mathrm{H}^2/2v,$$

where $`v=246`$ GeV. A sensitivity of $`\mathrm{\Delta }g/g=29`$% was obtained for $`m_\mathrm{H}=120`$ GeV, $`\sqrt{s}=800`$ GeV and $`=1000`$ fb-1 . Figure 8 shows the precision on the Higgs boson self-coupling where the lines indicate $`g_{\mathrm{HHH}}/g_{\mathrm{HHH}}^{\mathrm{SM}}=1.25,1.00,0.75,0.50`$. Higher sensitivity of $`\mathrm{\Delta }g/g=7`$% could be reached for a LC with $`\sqrt{s}=3`$ TeV and $`=5000`$ fb-1 as shown in Fig. 9.

### 2.5 Higgs-strahlung from top quarks

Owing to the strong coupling of Higgs bosons to top quarks, the radiation of Higgs boson off top quarks is a possible production mechanism (Fig. 10). The decay modes involving a pair of b quarks and W bosons were studied in the reactions

$$\mathrm{e}^+\mathrm{e}^{}\mathrm{t}\overline{\mathrm{t}}\mathrm{H}\mathrm{t}\overline{\mathrm{t}}\mathrm{b}\overline{\mathrm{b}}\mathrm{and}$$

$$\mathrm{e}^+\mathrm{e}^{}\mathrm{t}\overline{\mathrm{t}}\mathrm{H}\mathrm{t}\overline{\mathrm{t}}\mathrm{WW}.$$

A challenge is the precision determination of the background to a level of 5% uncertainty, leading to

$$\mathrm{\Delta }g_{\mathrm{ttH}}/g_{\mathrm{ttH}}=7.5\%\mathrm{to}20\%.$$

Figure 11 shows the resulting precision for the $`\mathrm{b}\overline{\mathrm{b}}`$ and WW decay modes, as well as their statistical combination as a function of the SM Higgs boson mass. In addition, a previous study at 120 GeV with slightly higher sensitivity is indicated .

## 3 BEYOND THE STANDARD MODEL

### 3.1 Charged Higgs bosons

The discovery of charged Higgs bosons would immediately prove that physics beyond the SM exists. The reaction

$$\mathrm{e}^+\mathrm{e}^{}\mathrm{Z}\mathrm{H}^+\mathrm{H}^{}\mathrm{t}\overline{\mathrm{b}}\overline{\mathrm{t}}\mathrm{b}$$

can be observed at a LC  and recent high-luminosity simulations  show that the production cross section times branching ratio can be measured very precisely:

$$\mathrm{\Delta }(\sigma BR(\mathrm{H}^+\mathrm{t}\overline{\mathrm{b}}))/\sigma BR(\mathrm{H}^+\mathrm{t}\overline{\mathrm{b}})=8.8\%$$

for $`m_{\mathrm{H}^\pm }=300`$ GeV, $`\sqrt{s}=800`$ GeV and $`=1000`$ fb-1. A detailed reconstruction of the entire decay chain, as illustrated in Fig. 12, is possible. Figure 13 shows a clear expected charged Higgs boson signal and small background.

### 3.2 Determination of $`\mathrm{𝐭𝐚𝐧}𝜷`$

The ratio of the vacuum expectation values $`\mathrm{tan}\beta `$ can be measured with several methods. The pseudoscalar Higgs boson, A, could be produced via radiation off a pair of b-quarks:

$$\mathrm{e}^+\mathrm{e}^{}\mathrm{b}\overline{\mathrm{b}}\mathrm{b}\overline{\mathrm{b}}\mathrm{A}\mathrm{b}\overline{\mathrm{b}}\mathrm{b}\overline{\mathrm{b}}.$$

Figure 14 illustrates the production process. The $`\mathrm{b}\overline{\mathrm{b}}\mathrm{A}`$ coupling is proportional to $`\mathrm{tan}\beta `$ and thus the expected production rate is proportional to $`\mathrm{tan}^2\beta `$. A precision better than 10% can be achieved for a Higgs boson mass of 100 GeV and large $`\mathrm{tan}\beta `$ values . The sensitivity decreases with increasing Higgs boson masses and decreasing $`\mathrm{tan}\beta `$ values as shown in Fig. 15. This study assumes a luminosity of 2000 fb-1, corresponding to several years of data taking.

There are further methods to determine $`\mathrm{tan}\beta `$:

* The $`\mathrm{b}\overline{\mathrm{b}}\overline{\mathrm{b}}\mathrm{b}`$ rate from the pair-production of the heavier scalar in association with the pseudoscalar Higgs boson,

$$\mathrm{e}^+\mathrm{e}^{}\mathrm{HA}\mathrm{b}\overline{\mathrm{b}}\mathrm{b}\overline{\mathrm{b}},$$

can be exploited. While the HA production rate is almost independent of $`\mathrm{tan}\beta `$ the sensitivity is achieved owing to the variation of the decay branching ratios with $`\mathrm{tan}\beta `$.
* The value of $`\mathrm{tan}\beta `$ can also be determined from the H and A decay widths, which can be obtained from the previously described reaction.
* The pair-production rate and total decay width of charged Higgs bosons can contribute to the determination of $`\mathrm{tan}\beta `$. Charged Higgs boson production can also be used at the LHC to measure $`\mathrm{tan}\beta `$ .

The results from the methods involving the neutral Higgs bosons are summarized in Fig. 16 for the MSSM. As the H and A decay rates depend on the MSSM parameters, two cases are considered. In case (I) heavy Supersymmetric particles are expected, while in case (II) the Higgs bosons could decay into light Supersymmetric particles.

### 3.3 Invisible Higgs boson decays

Among other possibilities, invisible Higgs boson decays could occur from the reaction involving neutralinos:

$$\mathrm{e}^+\mathrm{e}^{}\mathrm{ZH}\mathrm{Z}\stackrel{~}{\chi }^0\stackrel{~}{\chi }^0.$$

In this case the Higgs boson mass can be reconstructed from the recoiling mass of the visible decay products:

$$m_\mathrm{H}=m_\mathrm{Z}^{\mathrm{recoil}}.$$

At LEP all Z decay modes involving charged fermions contributed to the search, while in a recent LC study  so far only the hadronic decay mode $`\mathrm{Z}\mathrm{q}\overline{\mathrm{q}}`$ has been investigated. This study for $`\sqrt{s}=350`$ GeV and $`=500`$ fb-1 gives higher sensitivity compared to indirect methods ($`1`$ sum of visible H decay modes). For Higgs boson branching ratios $`BR_\mathrm{i}`$ into invisible decay products larger than 20% and a SM Higgs boson production rate,

$$\mathrm{\Delta }BR_\mathrm{i}/BR_\mathrm{i}<4\%$$

can be achieved. Figure 17 shows the resulting sensitivities as a function of the branching ratio into invisible decays.

### 3.4 Higgs boson parity

After the discovery of one or several Higgs bosons, it is very important to determine the parity of the Higgs bosons and distinguish a CP-even H boson from a CP-odd A boson. This could be achieved by investigating the Higgs boson decay properties into $`\tau `$-leptons. The subsequent decay of the $`\tau `$’s into $`\rho `$’s and pions through the reaction

$$\mathrm{H}/\mathrm{A}\tau ^+\tau ^{}\rho ^+\overline{\nu }_\tau \rho ^{}\nu _\tau \pi ^+\pi ^0\overline{\nu }_\tau \pi ^{}\pi ^0\nu _\tau $$

is studied .

The $`\rho ^+\rho ^{}`$ acoplanarity angle is defined by the planes of the pions in the rest frame of the $`\rho `$’s (Fig. 18). The acoplanarity angle distribution clearly distinguishes the different parity states. Figure 19 shows the acoplanarity angle before detector effects are included, and Fig. 20 after a preliminary detector simulation. The thick line is the expectation for scalar Higgs bosons and the thin line for pseudoscalar Higgs bosons.

### 3.5 Distinction of Higgs boson models

The distinction of Higgs boson models is very important and could be based on precision branching ratio measurements. The ratio of the Higgs boson decay rates into b-quarks and $`\tau `$-leptons is defined by

$$RBR(\mathrm{H}/\mathrm{A}\mathrm{b}\overline{\mathrm{b}})/BR(\mathrm{H}/\mathrm{A}\tau ^+\tau ^{}).$$

The normalized value of $`R`$ to the SM expectation can be used to distinguish a general 2HDM from the MSSM. Large deviations from $`R=1`$ are expected in the MSSM for several MSSM parameter combinations  as shown in Fig. 21. In relation to the LHC, where models can only be distinguished for $`\mathrm{tan}\beta >25`$, a LC covers the entire $`\mathrm{tan}\beta `$ range.

Important predictions on the pseudoscalar Higgs boson mass can be made from the precision measurements of the scalar Higgs boson branching ratios:

$$BR(\mathrm{H}\mathrm{b}\overline{\mathrm{b}})/BR(\mathrm{H}\mathrm{WW}).$$

A LC obtains a precision normalized to the SM expectation of less than $`3.5`$%, while the expected precision at the LHC is less than $`20`$%. For a 400 GeV pseudoscalar Higgs boson A, its mass can be predicted at a LC with an error of about 50 GeV, while at the LHC only a lower mass limit can be set . Figure 22 shows the sensitivity on the prediction of the A boson mass at the LHC and a LC for a wide range of A masses.

Beyond the MSSM, the Higgs boson particle spectrum is enriched for example in the framework of the Non-Minimal Supersymmetric extension of the SM (NMSSM)  where an extra Higgs boson singlet $`\lambda NH_1H_2`$ is present. Such a model could be distinguished from the MSSM by precision measurements of the Higgs boson masses and comparison with the predictions. Moreover, additional light neutral Higgs bosons may be observed and the mass sum rules are modified, leading, for example, to a reduced mass of the charged Higgs boson.

## 4 CONCLUSIONS

* After a first discovery and initial precision measurements in some decay modes at the Tevatron or the LHC, already in the first phase of a LC, many Higgs boson decay modes will be measured with very high precision.
* The precise LC data will allow the determination of the nature of the Higgs sector. Models like the SM, the general 2HDM, the MSSM and the NMSSM will be distinguished for a wide range of parameters.
* The underlying mechanism of symmetry breaking and mass generation will be tested.
* Like for the top quark (LEP mass prediction, Tevatron observation), important consistencies of the model can be probed with combined LC and LHC physics.
* After 10 years of preparatory studies the LC has a solid case and the high-energy physics community is prepared to answer fundamental questions over the coming decades.

## ACKNOWLEDGEMENTS

I would like to thank M. Battaglia, J.-C. Brient, K. Desch, F. Gianotti, A. Gay, E. Gross, J. Guasch, A. Kiiskinen, R. Van Kooten, N. Meyer, D. Miller, S. Peñaranda, J. Schreiber, M. Schumacher, S. Yamashita, and P. Zerwas for help with the preparation of this presentation.


text:
# “Reservoir model” for shallow modulation-doped digital magnetic quantum wells

(July 13, 2002)

## Abstract

Digital Magnetic Heterostructures (DMH) are semiconductor structures with magnetic monolayers. Here we study electronic and magneto-transport properties of *shallow* modulation-doped (ZnSe/ZnCdSe) DMHs with spin-5/2 Mn impurities. We compare the “reservoir” model, possibly relevant to shallow geometries, to the usual “constant-density” model. Our results are obtained by solving the Kohn-Sham equations within the Local Spin Density Approximation (LSDA). In the presence of a magnetic field, we show that both models exhibit characteristic behaviors for the electronic structure, two-dimensional carrier density, Fermi level and transport properties. Our results illustrate the relevance of exchange and correlation effects in the study shallow heterostructures of the group II-VI.
Keywords: digital magnetic heterostructures, spin-polarized magneto transport, magnetic semiconductors, DFT/LSDA.

Digital Magnetic Heterostructures (DMHs) are state of the art layered semiconductor structures in which (quasi-)two-dimensional distributions of magnetic moments are restricted to equidistant planes within a quantum well Crooker95 ; Awschalom99 . Spin-dependent quantum effects are pronounced in these systems. For example, in an external magnetic field the s-d exchange interaction Furdyna88  between itinerant electrons and those of the magnetic impurities is responsible for a giant Zeeman effect up to two orders of magnitude larger than the ordinary one. These large energy splittings are readily observed by magneto-photoluminescence Crooker95 ; egues-wilkins . In addition, the successful achievement of high-doping carrier densities in Smorchkova96  has enabled magnetotransport and magneto-photoluminescence measurements in these systems Smorchkova97 ; PASPS1 ; PASPS2 .

In this work we investigate spin-dependent properties of *shallow* DMHs, Fig. 1(a). “Shallow” here implies that the confining potential is weak enough, e.g. $`\mathrm{\hspace{0.17em}25}\text{meV}`$ for a $`\mathrm{\hspace{0.17em}10.5}\text{nm}`$ wide well \[Fig. 1(b)\], so as to have only a few confined subbands. For such geometries, the adjacent n-doped regions with densities $`\mathrm{\hspace{0.17em}10}^{17}\text{cm}^3`$ provide enough carriers to fill up all confined levels in the well, thus serving as electron reservoirs. We describe these shallow DMHs using a “reservoir model” with a constant Fermi level pinned to the chemical potential of the n-doped regions Baraff81 ; Raymond94 . Such a model has also been applied to GaAs/GaAlAs Burgt95 ; Takagaki97 ; Raymond99  and to ZnSe/ZnCdSe Quinn00  systems. We calculate the magnetic-field dependent subband structure of our shallow DMHs by using Density Functional Theory within a Local Spin Density Approximation (DFT/LSDA). As recently shown, exchange-correlation effects are important in shallow II-VI wells Freire01 . We determine Landau-level fan diagrams, two-dimensional electron densities, and in-plane transverse resistivities.

We compare our results within the “reservoir model” with those obtained with the conventional “constant-density” model, in which deep enough wells can confine all available carriers. In this case the n-doped regions adjacent to the well are fully depleted. We configure the system geometry for each case by suitably choosing the height of the confining barriers at the ZnSe/(Zn,Cd)Se interfaces: $`70\text{meV}`$ and $`25\text{meV}`$ for the “constant density” and the “reservoir” models, respectively. The idea is to identify relevant contrasting features in these models to eventually better describe real shallow DMHs.

We calculate the magnetic-field dependent subband structure of our system within Density Functional Theory (DFT). We solve the Kohn-Sham (KS) equations in the Local Spin Density Approximation (LSDA) using the parametrization of VWN Vosko80 . We compare our LSDA results to those obtained within the Hartree approximation to assess the role of exchange and correlation (XC) effects in the properties of these novel systems. We consider the system at zero temperature and perform the calculations in the effective-mass approximation framework. We also make the usual assumption that we can interpret the resulting KS eigenvalues as subband energies of the system. Consequently, the total energy of each Landau level (LL) is the sum of the subband energy $`\epsilon _{i,\sigma _z}`$ and the Landau cyclotron energy $`(n+1/2)\mathrm{}\omega _c`$

$$\epsilon _{i,n,\sigma _z}(B)=\epsilon _{i,\sigma _z}(B)+\left(n+\frac{1}{2}\right)\mathrm{}\omega _c+\frac{1}{2}g\mu _\mathrm{B}\sigma _zB.$$
(1)
In (1), the subband energy $`\epsilon _{i,\sigma _z}(B)`$ corresponds to the longitudinal confined electronic motion and the second term to the quantized transversal motion due to the magnetic field. For completeness we also add the Zeeman energy, although its contribution is very small when compared to the s-d exchange interaction.

Panels (b) and (c) of Fig. 1 show the resulting self-consistent potential profiles for both “reservoir” (a) and “constant-density” (b) regimes. As the magnetic field increases, the self-consistent potential and the corresponding electronic structure change due to i) magnetic-field dependent contributions to the confining potential and ii) the rearrangement of electrons in the confined levels (magnetic-field dependent Landau-level degeneracy $`eB/h`$).

Figures 2(a) and (b) show the Landau-level fan diagrams for both regimes and the magnetic field dependence of the Fermi energy $`\epsilon _F`$. In the “reservoir” regime case the Fermi level is constant at the chemical potential of the reservoir (n-doped regions) while in the “constant density” case $`\epsilon _F`$ oscillates as a function of $`B`$. In the first case, all confined electronic levels are fully occupied because n-doped regions can always provide enough electrons to the QW, thus being only partially depleted. For this reason the LLs are pinned to the Fermi level (see plateaus at $`\epsilon _F`$). In the “constant density” case the n-doped regions are completely depleted but the amount of electrons provided to the QW is not sufficient to fill all electronic levels. Consequently, the Fermi energy is pinned to the highest occupied LL, and oscillates as a function of the magnetic field \[Fig. 2(b)\]. Note that in this case $`\epsilon _F`$ is pinned to the LL, not the contrary as in the “reservoir” regime. This is why the curves in former case exhibit a sawtooth profile not present in the latter. Note also that in the “reservoir” (“constant density”) case the two-dimensional density $`n_{2D}`$ changes (is constant) as a function of $`B`$ \[Fig. 2(c) and (d)\].

When compared to pure Hartree calculations (c.f. Ref. Freire01 ) we note that XC plays an important role in such group II-VI heterostructures. Within LSDA calculations the LL spin splitting is enhanced, the two-dimensional density is increased, and the magnetic field at which the 2DEG becomes fully polarized is decreased.

We also calculate the magnetic field dependence of the in-plane resistivities (perpendicular to the magnetic field and growth axis). We use Ando’s model for the longitudinal conductivity $`\sigma _{xx}`$ Ando74  and Drude’s model for the transversal component of the conductivity, $`\sigma _{xy}=en_{2D}/B`$. These simple models enable us to illustrate general magnetotransport features within these n-doped magnetic structures and to compare the two regimes for the density. In Fig. 2(e) and (f) we plot our results for the in-plane longitudinal resistivity ($`\rho =\sigma ^1`$) which is a relevant experimental quantity.

Both “reservoir” and “constant density” regimes display the usual oscillations in $`\rho _{xx}`$ (Shubnikov-de Haas oscillations), but the former has regions of zero resistivity \[Fig. 2(e)\]. In the “reservoir” regime the QW is always filled with the maximum number of electrons possible, which is defined by both the magnetic-field dependent density of states and the reservoir chemical potential. Within this self-consistent equilibrium, there are magnetic field ranges at which the center of the LLs are not on the Fermi level \[Fig. 2(a)\], and consequently, the resistivity is minimum \[Fig. 2(e)\]. In the “constant density” case, on the other hand, the Fermi level is always pinned to highest occupied LL and the minimum resistivity dips \[Fig. 2(f)\] occur at magnetic fields that $`\epsilon _F`$ jumps between LLs \[Fig. 2(b)\]. At those magnetic fields, $`\epsilon _F`$ lies on the tail of a LL Tail  so that there is only a small number of conducting electrons and, consequently, a correspondingly small resistivity. In passing, we note that in the standard model for the integer quantum hall effect (IQHE) Klitzing80 , localized states in broadened LLs are responsible for the Fermi-level pinning Stormer83 ; the phenomenological inclusion of these states (gaussian density of states) gives rise to plateaus $`\rho _{xx}=0`$.

Finally, we should mention that we are currently investigating the temperature dependence of the transverse magnetoresistivity Knobel02 ; a more detailed analysis, beyond the scope of this communication, will be addressed in a future publication. This additional study should allow us to contrast the two models discussed here in terms of agreement with experimental data.

The authors thank Klaus Capelle for useful discussions. JCE acknowledges support from the Swiss NSF, NCCR Nanoscience, DARPA, and ARO. HJPF acknowledges financial support from FAPESP (Brazil).