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# Stochastic ionization through noble tori : Renormalization results

## Renormalization method–

The renormalization method is based on the construction of successive canonical transformations . In its most recent version, it acts on the following family of Hamiltonians with two degrees of freedom written in actions $`𝑨=(A_1,A_2)`$ and angles $`𝝋=(\phi _1,\phi _2)`$ :

$`H(𝑨,𝝋)`$ $`=`$ $`𝝎𝑨+V(𝛀𝑨,𝝋)`$ (1)
$`=`$ $`𝝎𝑨+{\displaystyle \underset{\genfrac{}{}{0pt}{}{𝝂^2}{k}}{}}V_{k,𝝂}(𝛀𝑨)^ke^{i𝝂𝝋},`$ (2)
where $`𝝎=(\omega ,1)`$ is the frequency of the invariant torus, and $`𝛀=(1,\alpha )`$ is some other vector. Two steps are involved  : an elimination of the non-resonant modes $`𝝂`$ of the Hamiltonian (the modes which do not involve small denominator problems), and a rescaling of phase space (shift of the resonances, rescaling in time and in the actions). This transformation reduces to a map $``$ of Fourier coefficients $`(\omega ^{},\alpha ^{};\{V_{k,𝝂}^{}\})=(\omega ,\alpha ;\{V_{k,𝝂}\})`$.

The main conjecture of the renormalization approach is that if the torus exists for a given Hamiltonian $`H`$, the iterates $`^nH`$ of the renormalization map acting on $`H`$ converge to some integrable Hamiltonian $`H_0`$. This conjecture is supported by analytical results in the perturbative regime , and by numerical results . For a one-parameter family of Hamiltonians $`\{H_F\}`$, the critical amplitude of the perturbation $`F_c(\omega )`$ is determined by the following conditions :

$`^nH_F\underset{n\mathrm{}}{}H_0(𝑨)=𝝎𝑨+{\displaystyle \frac{1}{2}}(𝛀𝑨)^2\text{ for }F<F_c(\omega ),`$ (3)
$`^nH_F\underset{n\mathrm{}}{}\mathrm{}\text{ for }F>F_c(\omega ).`$ (4)
## Model–

We consider a hydrogen atom interacting with a strong microwave field of amplitude $`F`$ and frequency $`\mathrm{\Omega }`$, circularly polarized in the orbital plane. In action-angle variables, the classical Hamiltonian is reduced to the following Hamiltonian with two degrees of freedom  :

$$H(J,L,\theta ,\psi )=\frac{1}{2J^2}\mathrm{\Omega }L+F\underset{n=\mathrm{}}{\overset{+\mathrm{}}{}}V_n(J,L)\mathrm{cos}(n\theta +\psi ),$$
(5)
where

$`V_0(J,L)={\displaystyle \frac{3e}{2}}J^2,`$
$`V_n(J,L)={\displaystyle \frac{1}{n}}\left[𝒥_n^{}(ne)+{\displaystyle \frac{\sqrt{1e^2}}{e}}𝒥_n(ne)\right]J^2,\text{ for }n0,`$
where $`𝒥_n`$ is the $`n`$th Bessel function of the first kind and $`𝒥_n^{}`$ is its derivative. The angles $`\theta `$ and $`\psi `$ are conjugate to the principal action $`J`$ and to the angular momentum $`L`$ respectively. The eccentricity $`e`$ of the initial orbit is given by $`e=(1L^2/J^2)^{1/2}`$. Hamiltonian (5) can be rescaled in order to eliminate the dependence on the frequency of the microwave field. We rescale time by a factor $`\mathrm{\Omega }`$ \[we divide Hamiltonian (5) by $`\mathrm{\Omega }`$\]. We rescale the actions $`J`$ and $`L`$ by a factor $`\lambda =\mathrm{\Omega }^{1/3}`$, i.e. we replace $`H(J,L,\theta ,\psi )`$ by $`\lambda H(J/\lambda ,L/\lambda ,\theta ,\psi )`$. We notice that this rescaling does not modify $`e(J,L)`$. The resulting Hamiltonian becomes :

$$H=\frac{1}{2J^2}L+F^{}\underset{n=\mathrm{}}{\overset{+\mathrm{}}{}}V_n(J,L)\mathrm{cos}(n\theta +\psi ),$$

where $`F^{}=F\mathrm{\Omega }^{4/3}`$ is the rescaled amplitude of the field. In what follows we assume that $`\mathrm{\Omega }=1`$.

For the unperturbed Hamiltonian (5), i.e. with $`F=0`$, we consider a motion with Kepler frequency $`\omega [1,1]`$ (the high scaled frequency regime). In phase space, this trajectory evolves on a two-dimensional torus. If $`\omega `$ is irrational, the trajectory fills the torus densely. This invariant torus is located at $`J=\omega ^{1/3}`$ and $`L=E_0\frac{1}{2}\omega ^{2/3}`$, where $`E_0`$ is the total energy of the system (in the rotating frame). For convenience, we shift the action $`J`$ such that the torus is located at $`J=0`$, and we expand the resulting Hamiltonian in Taylor series in the action $`J`$. Furthermore, we rescale the actions $`J`$ and $`L`$ by a factor $`\lambda =3\omega ^{4/3}`$, making Hamiltonian (5) :

$$H_F=\omega JL+\underset{k=2}{\overset{+\mathrm{}}{}}\frac{k+1}{6(3\omega )^{k2}}J^k+F\left(\frac{1}{3}\omega ^{4/3}J^2+2\omega ^{1/3}J3\omega ^{2/3}\right)\underset{n=\mathrm{}}{\overset{+\mathrm{}}{}}\stackrel{~}{V}_n(e)\mathrm{cos}(n\theta +\psi ),$$
(6)
where $`\stackrel{~}{V}_n(e)=V_n(1,\sqrt{1e^2})`$. We note that the rescaling coefficient $`\lambda `$ has been chosen such that the quadratic part of the Hamiltonian is $`J^2/2`$. The resulting Hamiltonian conforms to (1) with $`\alpha =0`$ and with coordinates $`𝑨=(J,L)`$ and $`𝝋=(\theta ,\psi )`$.

In what follows, we consider $`e`$ (the eccentricity of the initial orbit) as a parameter of the system. For $`e=1`$, the resulting model is a one-dimensional hydrogen atom in a linearly polarized microwave field . By varying $`e`$, we obtain a wide variety of models where we can compare renormalization and empirical rules.

## Breakup thresholds of invariant tori–

For a given eccentricity $`e`$, we compute the critical function $`F_c(\omega ;e)`$ using the renormalization method \[Eqs. (3)-(4)\]. Figure 1 shows a typical critical function $`\omega F_c(\omega ;e)`$ for $`e=0.45`$ and for co-rotating orbits ($`\omega >0`$). The critical function vanishes at all rational values of the frequency (since all tori with rational frequency are broken as soon as the field is turned on), and it is discontinuous on a dense set. This figure shows that there is no invariant torus between the resonances 1:1 and 4:1 for $`F_c>\mathrm{max}_{\omega [1/4,1]}F_c(\omega ;e=0.45)0.0069`$. The most stable region is located around $`\omega 0.723`$.

Figure 2 shows the critical thresholds between two primary resonances $`\mathrm{max}_{\omega [1/2,1]}F_c(\omega ,e)`$ and $`\mathrm{max}_{\omega [1/3,1/2]}F_c(\omega ,e)`$ as a function of the parameter $`e`$ for co-rotating ($`\omega >0`$) and for counter-rotating ($`\omega <0`$) orbits. This figure is analogous to Fig. 3 of Ref. . In a broad range of values of $`e`$ ($`e[0.2,1]`$) the heuristic 2/3-rule criterion gives very accurate results (accurate to 5%) by comparison with our renormalization results for co-rotating orbits. The values are even better than the ones computed by Escande-Doveil renormalization . However, for very low eccentricity, there is a large gap between both results which makes the 2/3-rule inapplicable in this range of parameter $`e`$. For this case, Escande-Doveil renormalization is a better criterion for the determination of the thresholds. As $`e`$ tends to zero, the discrepancy is even bigger. For instance, for the overlap between $`1:1`$ and $`2:1`$, the 2/3-rule criterion predicts a finite value of the threshold at $`e=0`$ whereas Hamiltonian (6) is integrable in that case and the critical function is expected to go to infinity at $`e=0`$.

For counter-rotating orbits, the 2/3-rule criterion overestimates the critical couplings even though it gives fairly accurate results (less than 10% for $`e[0.8,1]`$). The resulting critical curve is below what has been obtained in Ref.  using the Escande-Doveil renormalization with a discrepancy around 30%.

Our results confirm that the orbits with medium eccentricity can diffuse more easily between the first primary resonances ($`n=1,2,3`$. However, in order to ionize, the orbits must diffuse throughout phase space or at least between a large number of primary resonances $`n_c^q`$ (in experiments and numerical simulations , $`n_c^q40`$). Since the 2/3-rule gives very accurate results in a broad range of parameter $`e`$, we compute the critical thresholds between resonances $`m`$:1 and $`m`$+1:1 for $`m=1,\mathrm{},n_c^q`$ with $`n_c^q=40`$, for medium and large eccentricities. In Fig. 3 we have plotted the different critical curves $`e\mathrm{max}_{\omega [1/(m+1),1/m]}F_c(\omega ;e)`$ for $`m=1,\mathrm{},n_c^q`$ for co-rotating and counter-rotating orbits. It appears that there is a very broad region of the parameter $`e`$ where an orbit cannot diffuse from the resonance 1:1 to $`n_c^q`$:1. In fact, only in the region $`e[0.9,1]`$ (with $`F>0.015`$ for co-rotating orbits, or with $`F>0.05`$ for counter-rotating ones), the orbits can ionize. In other terms, only the high-eccentricity orbits can ionize in this classical model (6). This observation reinforces the importance of core collisions for the ionization process .

A more commonly used function is the scaled function $`F_0(\omega )=F_c(\omega )\omega ^{4/3}`$. For the linearly polarized case ($`e=1`$), experiments  and numerical computations  show that for $`F_0=F_cn^4>0.02`$ (when $`n`$ is the principal quantum number) there is ionization for $`\mathrm{\Omega }_0=1/\omega `$ (the scaled frequency) close to 1. Here we find agreement with this value: for $`F_0>0.022`$, there is no invariant curve in phase space and diffusion can occur. For the circularly polarized case ($`e1`$), the conclusions are less clear. However since there is a broad stable region $`e[0,0.8]`$, we expect the circularly polarized driven atoms to ionize less easily than the linearly driven ones. Since the orbits of high eccentricities are the ones which ionize, we expect the behavior of ionization curves for circularly polarized microwaves to be similar to the ones for linearly polarized ones. This is consistent with experiments (Fig. 1 of Ref. ).

## Progress to chaos through noble tori–

The renormalization map allows us to determine accurately the frequency of the last invariant torus to break-up. The conventional wisdom is that the last invariant torus surviving with increasing the amplitude of the perturbation is the one with frequency equal to the golden mean $`\gamma =(\sqrt{5}1)/2`$. The example we study shows that this belief is mistaken. Figure 4 shows the value of the frequency of the last invariant torus between resonances 1:1 and 2:1, and between 2:1 and 3:1 (for co-rotating and counter-rotating orbits), as a function of the parameter $`e`$. We have identified the frequency of these tori (by accurate computation of critical couplings in the neighborhood of these frequencies). In the range of the parameter $`e`$ and for these regions of phase space, each last invariant torus is a noble one in the sense that its frequency $`\omega `$ is equivalent to the golden mean $`\gamma `$, i.e. there exist integers $`(a,b,c,d)^4`$ such that $`adbc=\pm 1`$ and $`\omega =(a\gamma +b)/(c\gamma +d)`$ (or equivalently the tail of the continued fraction expansion of $`\omega `$ is a sequence of 1). For example, for $`e=0.45`$, the last invariant torus is expected to be $`(\gamma +1)/(2\gamma +2)0.7236`$ (see Fig. 1). For the region of high eccentricities (which ionize more easily), the expected frequency for the last invariant torus is $`\omega =(2\gamma +1)/(3\gamma +2)0.7835`$. The observation that the last invariant torus is noble has also been checked for the counter-rotating case. Whether or not this observation holds for a generic Hamiltonian remains an open question .

## Conclusion–

Using the renormalization method, we find that the empirical 2/3-rule Chirikov criterion is surprizingly accurate for the onset of chaos in the stochastic ionization problem. The model studied in this Letter, the hydrogen atom driven by strong microwaves, shows how renormalization and empirical rules can be used together in order to obtain very accurate information on the stability of the system.


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# Atomistic, microstructural and micromagnetic aspects of the multiscale modelling of hysteretic phenomena

## I Introduction

It is a well established experimental fact that the hystetic properties of a magnetic material are very sensetive both to its magnetic atomic constituents and to its microstructure. The studies of pure magnetic phenomena on the nanosize scale (domain wall structure, shape of domains and so on) can usually be addressed with appropriate micromagnetic techniques (e.g., the finite element method). Quite extended regions (1–1000 nm and up) can be studied with these techniques, but such important ingredients of the problem as the atomic-scale properties of defects and the microstructure are usually addressed only phenomenologically. The first problem is related to the fact that no first-principle calculations have been used to provide adequate description of interatomic interactions on the atomistic scale, whereas the second one is due to lack of adequate theoretical description of the microstructure. This microstructure plays an especially important role in the properties of hard magnets, because their high coercivity always develops in quite characteristic nanoscale microstructures containing a high density of such microstructural elements as grain boundaries, twins, interphase and antiphase boundaries (APB), etc. Already here it is evident that the theoretical description of the effect of microstructure on the hysteresis loop of a hard magnet presents a rather complex task due to the inherently multiscale nature of the problem and the presence of several entirely different interactions. Interaction of domain walls (DW) with many important defects is determined by variations of the microscopic interaction parameters within the regions of atomistic size ($``$1 nm). The DW width (5–10 nm in most hard magnets) is another length scale, while the microstructure itself has one or more additional length scales (typically within the 10-200 nm range). Each of these length scales is physically important, and all of them must be linked together in order to describe the magnetic properties consistently. Therefore, a simultaneous inclusion of magnetic interactions on different scales (from 0.1 nm to 1000 nm) and corresponding elastic interactions (responsible for a given microstructure) seems to be important for the consistent description of the hysteretic phenomena.

Whereas the qualitative considerations above have been around for a long time, to our knowledge, no theoretical methods combining the atomistic, microstructural and micromagnetic parts of the multiscale coercivity problem in real systems have been suggested. Below we show how one can combine the first-principles, micromagnetic and microstructural calculations and apply them to study the rich physics of hysteretic phenomena in hard magnets of CoPt type and demonstrate that coercivity has a natural multiscale character and must be studied using an approach including all the relevant scales and interactions on an equal footing.

Below we first discuss the choice of studied CoPt type systems in section II. Microstructure of these materials and its theoretical description is described in section III. In section IV we outline the microscopic mean-field technique replacing the continuous micromagnetic approach for the studies of microscopically defined microstructures. The results on atomistic scale obtained in *ab initio* calculations will be discussed in section V in connection with APB defects. In section VI we combine the description of all the relevant length scales and interactions and find the structure of a macrodomain wall in a realistic polytwinned microstructure. Section VII concludes the paper.

## II Choice of systems

Intermetallic hard magnets CoPt, FePt and FePd develop high coercivities in the tetragonal L10 phase. All the accumulated knowledge about this magnet family suggests that it can serve as a prototype for the problem we specified in introduction. First of all, the main microstructural features in these alloys are well established experimentally on the nanoscale level (10–100 nm) which is comparable with $`\delta `$. Notably, the microstructure is dominated by coherent crystallographic defects (twins and APB’s Soffa2000 ) and not by grain boundaries, as in other hard magnets. This circumstance provides two major advantages: the microstructure may be consistently simulated theoretically (see section III), while the microscopic properties of defects are tractable in modern first-principles calculations. Indeed, the description of electronic structure of alloys of 3d atoms with Pd and Pt is sufficiently reliable, and the range of perturbation near an APB (1–5 nm) may also be covered. Such parameters as magnetic anisotropy and effective exchange coupling are also routinely computed. With this methodical background, identification of the links between the microstructure and magnetic properties of bulk CoPt-type magnets is of interest both for the understanding of their own physics, and for the general theory of hysteretic phenomena. Knowledge of such links may prove useful in the design of future nanofabricated magnets.

## III Microstructure: Polytwinning and antiphase boundaries

Typical thermal processing for CoPt type alloys involves high-temperature annealing in the disordered A1 (fcc) phase area of the phase diagram followed by a rapid quench and ageing at a lower temperature in the L10 phase area. It is known from transmission electron microscopy (TEM) experiments Leroux91 ; Soffa2000  that the microstructural evolution during ageing includes two stages, the ‘tweed’ stage, and the twinning stage. The ‘tweed contrast’ corresponds to a uniform pattern formed by small (1–10 nm) ordered domains with a dominant $`\{101\}`$ orientation of interfaces and essentially random distribution of the $`c`$-axis directions. When the growing ordered domains reach some characteristic size (10-20 nm), a new pattern develops, with the formation of large ‘polytwinned’ stacks containing ordered ‘bands’ (‘$`c`$-domains’) with two alternating directions of the $`c`$-axis making $`\pi /2`$ angles with each other. The interfaces between the $`c`$-domains within a polytwinned stack are all parallel to each other and lie in one of the 101 planes. The main features of microstructure on both these stages stem from the presence of three possible orientations of the $`c`$-axis of the ordered phase relative to the cubic disordered phase.

Physically, polytwinning is explained by the fact that such structures eliminate the volume-dependent part of the elastic energy stemming from the coexistence of ordered domains with different $`c`$-axis directions Roitburd ; Kh-Sh . Main features of the microstructural evolution at tweed and polytinning stages were reproduced using a phenomenological 2D model Khach . Recently a microscopic model for the description of elastic interactions in alloys undergoing L10 type ordering was proposed and used BPSV  in detailed studies of various aspects of microstructural evolution. In such alloys the elastic interaction turns out to be effectively non-pairwise, but it retains the standard long-wavelength ‘elastic singularity’ of the $`k^2`$ type BPSV . Therefore, the elastic interaction, as the dipole-dipole interaction, formally has an infinite range. However, due to the fact that the elastic energy of a non-polytwinned array of ordered domains grows faster with the domain size compared to the contribution from the interface tension, there is a characteristic size $`l_0`$ at which the elastic interaction begins to affect the microstructural evolution BPSV . This size (usually about 10 nm) corresponds to the average size of domains on the tweed stage; the thickness of twins on the polytwinned stage can not be less than $`l_0`$.

As it was shown earlier MDW , the twin boundaries strongly affect the structure of ‘macrodomain walls’ (MDW) crossing the polytwinned stacks by splitting them in segments that are coupled only magnetostatically. Each segment is pinned individually by pinning centers within the $`c`$-domain. This leads us to another generic feature of the polytwinned stage — the $`c`$-domains are interspersed with antiphase boundaries (APB) between ordered domains with the same direction of the $`c`$-axis and an antiphase shift along this axis. The APB’s act as pinning centers for DW’s due to a local suppression of MCA (see Section V). Clearly, the efficiency of pinning depends on the pattern formed by APB’s. So far, very little is known about the dependence of this pattern on the alloy composition and thermal processing. For example, in Fig. 5 of Ref. Leroux91,  the APB’s in a CoPt sample appear to be rectilinear, while the available TEM images Soffa2000  for FePd alloys reveal quite dense patterns of curved APB’s, albeit with some tendency to a preferred alignment. The former case is readily reproduced in microscopic simulations BPSV , while the prerequisites for the latter pattern are unclear. It is quite obvious that pinning efficiency should strongly depend on the prevailing APB pattern, and each case should be studied separately. One way to understand the combined effect of MDW splitting and pinning in various microstructures is to take characteristic microstructures obtained in microscopic simulations and add the magnetic degrees of freedom using the method described in section IV. Since magnets operate at relatively low temperatures where diffusion is suppressed, the microstructure may be fixed in magnetic simulations. In this paper we will illustrate this approach by finding an equilibrium structure of MDW’s in a polytwinned microstructure taken from a microscopic simulation where APB’s are predominantly rectilinear.

## IV Magnetic simulations: Microscopic mean-field method or micromagnetism

The simplest way to add the magnetic degrees of freedom to the microscopically simulated microstructure is to use the atomistic version of the micromagnetic approach which turns out to be convenient in our problem where the relevant length scales are of the order of 5–50 nm.

Consider a binary alloy AB with the classical Hamiltonian

$`H=H_{\mathrm{conf}}\{n_i\}+{\displaystyle \underset{i<j}{}}n_in_j\left[J_{ij}\stackrel{}{\mu }_i\stackrel{}{\mu }_j+\stackrel{}{\mu }_i\widehat{D}_{ij}\stackrel{}{\mu }_j\right]`$
$`+{\displaystyle \underset{i}{}}n_i[ϵ_i(\stackrel{}{\mu }_i)𝐇_0\stackrel{}{\mu }_i]`$ (1)
where $`H_{\mathrm{conf}}`$ is the configurational part of the Hamiltonian; $`i`$ and $`j`$ run over lattice sites; $`n_i=1`$ if site $`i`$ is occupied by a magnetic atom A and $`n_i=0`$ otherwise (let B be non-magnetic for simplicity); $`\stackrel{}{\mu }_i`$ is the rigid classical magnetic moment of the atom at site $`i`$; $`J_{ij}`$, the exchange parameters; $`𝐇_0`$, the external magnetic field; $`ϵ_i(\stackrel{}{\mu }_i)`$, the MCA energy equal to $`b_i(\stackrel{}{\mu }_i𝐞_i)^2`$ for easy-axis anisotropy; and $`\widehat{D}_{ij}`$, the magnetic dipole-dipole interaction tensor.

Due to the fact that exchange interaction dominates at small distances, in the vast majority of problems the magnetic moments may be considered to be everywhere close to ferromagnetic alignment, and the angles between $`\stackrel{}{\mu }_i`$’s with non-vanishing $`J_{ij}`$ are usually relatively small. Therefore, the exchange term in $`H`$ should be considered as the expansion of the total energy in the angles of deviation from this alignment. The parameters $`J_{ij}`$ are thus identified with the second derivatives of the total energy in respect to these angles, rather than with the parameters of the Heisenberg model defined to account for arbitrary angles between $`\stackrel{}{\mu }_i`$’s.

The inhomogeneous states of the system may be described by the free energy

$$F=H+T\mathrm{ln}P$$
(2)
where $`T`$ is temperature, and $`P`$ is the distribution function. For the canonical statistical ensemble $`\mathrm{ln}P_0=\beta (FH)`$, and the system is homogeneous. For inhomogeneous magnetic states with a fixed atomic configuration, let us introduce the “generalized Gibbs distribution” $`P=\mathrm{exp}[\beta (\stackrel{~}{F}H_{\mathrm{eff}})]`$ as it was done GGD  for $`H_{\mathrm{conf}}`$. In the theory of second-order phase transitions the effective Hamiltonian $`H_{\mathrm{eff}}`$ is a functional of the macroscopic order parameter field LL5 , while in our microscopic case it contains some ‘effective parameters’ depending on the environment, i.e. on the average values of $`\stackrel{}{\mu }_i`$ and, if necessary, of their powers and correlators. In the simplest mean-field approximation (MFA) which will be used in this paper, in equilibrium these parameters are the ‘mean fields’ $`𝐇_i=𝐇_0+_j(J_{ij}\widehat{D}_{ij})c_j𝐦_j`$ where $`𝐦_j=\stackrel{}{\mu }_i`$ and $`c_j=n_i`$ are the local magnetizations and concentrations. Specifically, in this approximation we have

$$H_{\mathrm{eff}}=\underset{i}{}n_i\left[𝐇_i\stackrel{}{\mu }_i+ϵ_i(\stackrel{}{\mu }_i)\right],$$
(3)
and the free energy

$$F=HH_{\mathrm{eff}}T\mathrm{ln}\mathrm{Tr}\mathrm{exp}(\beta H_{\mathrm{eff}})$$
(4)
after averaging assumes its final form

$$F=E_{J,DD}T\underset{i}{}c_i\mathrm{ln}𝑑\widehat{\mu }_i\mathrm{exp}\left[\beta (𝐇_i\stackrel{}{\mu }_iϵ_i)\right].$$
(5)
Here $`E_{J,DD}=c_ic_j𝐦_i(J_{ij}+\widehat{D}_{ij})𝐦_j`$ is the total exchange and dipole-dipole energy. Equilibrium states for given boundary conditions may be found by solving the ‘self-consistency’ relations $`𝐦_i=F/𝐇_i`$.

Let us emphasize that the above form of $`P`$ is actually a *reduced* Gibbs distribution. The effective Hamiltonian contains effective parameters depending on the averages over dynamical variables, while the Gibbs distribution contains the Hamiltonian with actual interaction parameters. In particular, the generalized Gibbs distribution with the effective Hamiltonian and proper boundary conditions may be used to describe inhomonegeous equilibrium states (e.g., the DW’s), while the standard Gibbs distribution may not, because it retains the full symmetry of the Hamiltonian.

In cases when MFA is inadequate (e.g. in frustrated systems) one can use more refined statistical methods to calculate $`F`$, e.g. the cluster variation method Finel  or the cluster field method VS , although this will considerably complicate the calculations.

The microstructure is defined by the set of $`c_i`$. For the studies of simple configurations this set may be prepared ‘by hand’. More realistic configurations may be obtained in microscopic simulations BPSV .

If magnetization $`𝐌(𝐫)`$ slowly varies in space and is constant in magnitude, Eq. (5) reduces to the micromagnetic free energy Aharoni . In this case all choices of $`J_{ij}`$ and $`b_i`$ in the defect-free regions are equivalent if they produce the same macroscopic properties $`A`$ and $`K`$. However, variation of $`J_{ij}`$ and $`b_i`$ at interatomic distances near defects like APB’s must be studied using first-principles techniques. MFA (or more refined) calculations with these parameters may be used to describe DW interaction with the defect at the length scale of $`\delta `$. At larger, microstructural length scales micromagnetic methods Kr1996 ; Fid-Sch  may be used with singularities of $`A`$ and $`K`$ at the defects. However, as we will see below, in hard magnets the microscopic approach also turns out to be convenient for the studies of regions containing up to $`10^6`$ atoms; in such calculations some model $`J_{ij}`$ and $`b_i`$ reproducing the actual defect properties may be used.

## V Atomistic scale: pinning at antiphase boundaries

As it was noted above, the DFT methods are quite reliable for $`d`$-systems like Co–Pt. These methods were not used to study the effect of lattice imperfections on the hysteretic phenomena because the extended range required to simulate a DW is certaily inaccessible for any band structure technique. However, for CoPt-type alloys such study is feasible both in a direct *ab initio* approach (large supercell modelling of DW and defect) and on the model level (calculation of parameters of Hamiltonian). In the present paper we are setting up a technique compatible with microstructural simulations, so we will discuss only the latter approach. Before we proceed with this calculation let us first discuss the physics of hysteretic phenomena on the atomistic level.

As we noted above, polytwinned alloys usually contain a high density of APB’s in the $`c`$-domains; it was argued that pinning on them may explain high coercivity Shur-CoPt ; Zhang94 . In this section we will show using first-principles calculations that pinning at APB’s (developing on atomistic scale alone) is indeed an important source of coercivity in given alloys.

If pinning is generated by planar faults like APB’s, the maximum unpinning threshold $`H_u`$ is achieved when DW segments (DWS) are parallel to the faults. If the planar fault is represented micromagnetically as a slab of thickness $`w\delta `$ with modified exchange and anisotropy constants $`A^{}`$ and $`K^{}`$, then $`H_u`$ is given by pinning :

$$\frac{H_u}{H_a}\alpha \frac{w}{\delta }\left(\frac{A}{A^{}}\frac{K^{}}{K}\right)$$
(6)
with $`\alpha =\pi /3^{3/2}0.60`$ (our definition of $`\delta `$ contains an extra factor $`\pi `$ compared to the notation of Ref. pinning, ). Positive or negative $`H_u`$ corresponds to DW attraction to or repulsion from the fault.

One should bear in mind that formula (6) may be used only if the range of exchange interaction (distance at which $`A`$ converges) is smaller than $`\delta `$; otherwise, the representation of the planar fault by any variation of $`A`$ across the fault is meaningless. In fact, this is the case in all hard magnets, because $`A`$ is proportional to the sum $`_jJ_{ij}(𝐫_{ij}𝐧)^2`$ ($`𝐧`$ is the unit vector normal to the APB) which converges very slowly AHS . Contrary to the homogeneous case, $`A(x)`$ can not be conveniently computed using a summation in the reciprocal space ($`x\mathrm{𝐫𝐧}`$ is the coordinate normal to the APB). Therefore, one should find the ‘exchange contribution’ to $`H_u`$ directly using the microscopic representation of the defect and the formalism of Section IV. Note that the problem of slow convergence occurs only in the continuous formulation, because the above second-moment sum applies only to the region where the DW profile $`𝐦(x)`$ may be replaced by its second-order Taylor expansion. The parameters $`J_{ij}`$ may be calculated using the local spin density functional approach exch  which gives the second derivatives of the total energy over the deviations of a pair of spins from the equilibrium ferromagnetic alignment, in accordance with our definition of $`J_{ij}`$. Technically, $`H_u`$ may be found as the maximum field at which an equilibrium state of the DW at the APB is possible.

The modification of $`K`$ at the defect has a negligible effect on the DW profile $`𝐦(x)`$ and hence may be accounted for perturbatively. Therefore, we may divide $`H_u`$ in two parts, $`H_u=H_{ue}+H_{ua}`$, where $`H_{ua}=\alpha H_a(w/\delta )(1K^{}/K)`$, and $`H_{ue}`$ must be found microscopically as described above, assuming that MCA is not affected by the defect.

It is convenient to rewrite $`H_{ua}`$ in a different form more suitable for first-principles calculation. Due to the fact that the MCA modification at the defect may be treated perturbatively, the above formula for $`H_{ua}`$ does not depend on *how* MCA behaves close to the defect, as long as the perturbation falls off at distances smaller than $`\delta `$. In the ‘slab’ model used to derive (6) the product $`\mathrm{\Delta }f_a=w(KK^{})`$ may be identified as the ‘anisotropy deficit’ per unit area of the defect, i.e. the difference in the free energies of the two large samples without and with the defect. Thus, we obtain

$$H_{ua}=\alpha H_a\mathrm{\Delta }f_a/K\delta .$$
(7)
The value $`\mathrm{\Delta }ϵ_a`$ of $`\mathrm{\Delta }f_a`$ at $`T=0`$ may be directly found using the first-principles calculations. To this end, it is necessary to take a sufficiently large supercell containing the defect, calculate its MCA energy, and subtract the corresponding MCA energy of the pure material. In this context, ‘sufficiently large’ means that $`\mathrm{\Delta }ϵ_a`$ is converged with the supercell size. One should bear in mind that symmetry is lowered at the defect, and MCA modification at the defect may lack the easy-axis symmetry of the pure material.

We studied the modification of exchange and MCA at an isolated (101)-oriented APB in CoPt, FePt and FePd using the tight-binding linear-muffin-tin-orbital (TB-LMTO) method. We used elongated supercells of up to 28 atoms with an APB in the middle (the geometry of the (101) APB allows one to introduce a single APB per unit cell of $`8n+4`$ atoms).

The analysis of the exchange parameters for CoPt in such supercells in conjunction with MFA simulations shows that changes in the local geometry together with the modification of $`J_{ij}`$ at such APB generates only a weak DW repulsion from the APB with $`|H_{ue}|<1`$ kOe. The total exchange interaction between the pairs of atomic layers parallel to the (101) APB is notably affected only in the close vicinity of the APB, particularly for the next-nearest layers across the APB where extra nearest neighbors appear compared to the pure material.

From the other hand, we found that MCA is strongly suppressed at the (101) APB leading to a considerable DW attraction to it. The values of $`\mathrm{\Delta }ϵ_a`$ per area of the APB corresponding to one formula unit in each atomic layer are $`5.0E_a`$ for CoPt, $`2.8E_a`$ for FePt and $`4.8E_a`$ for FePd, where $`E_a`$ is the bulk MCA energy per formula unit. Since high MCA is associated with L10 ordering, it is natural that local disorder introduced by an APB suppresses MCA; one may expect it to be a generic feature of APB’s and other defects.

At low temperatures compared to the ordering transition the order parameters and atomic structure of defects are almost independent on temperature. In this temperature range (going up and beyond the room temperature) it is reasonable to expect that $`\mathrm{\Delta }f_a`$ and $`K`$ depend on $`T`$ in a similar way. Therefore, an accurate estimate of $`H_{ua}`$ may be obtained using (7) with the zero-temperature values of $`\mathrm{\Delta }f_a`$ and $`K`$ and actual values of $`H_a`$ and $`\delta `$ at the given $`T`$ (the dependence of $`\delta `$ on $`T`$ is also quite weak, because both $`A`$ and $`K`$ decrease with increasing $`T`$). At higher temperatures the disorder at APB’s may increase considerably, leading to a different $`T`$ dependence of $`\mathrm{\Delta }f_a`$.

Using (7) and the values of $`H_a`$ and $`\delta `$ from Ref. Kandaurova-JMMM,  we obtain the threshold fields of 6.8, 3.7 and 1.2 kOe for CoPt, FePt and FePd, respectively; these values are consistent with observed coercivities. Disorder at an APB (which is always present in real alloys with non-nearest-neighbour configurational interaction BPSV ) notably increases $`\mathrm{\Delta }ϵ_a`$, and hence $`H_{ua}`$. This effect should also be expected at high temperatures affecting the temperature dependence of the coercive force.

## VI Macrodomain walls in a realistic microstructure

Although experimental observations are too scarce for reliable conclusions, in actual microstructures the APB’s are rarely rectilinear, except for advanced stages of annealing (like the sample shown in Fig. 5 of Ref. Leroux91, ); at early stages of annealing the $`c`$-domains contain a large density of intricately curved APB’s Soffa2000 . Therefore, $`H_u`$ in real alloys may be significantly lower compared to the values obtained above for the plane-parallel configuration of DW’s and APB’s. The best coercive properties should be achieved as a result of the competition of a number of factors depending on the annealing time, most notably $`H_u`$, $`H_s`$, $`l_d`$ and $`l_m`$. A complicated interplay of these factors may be studied by direct simulation of MR in realistic microstructures obtained in microscopic simulations. To illustrate this approach, we found a stable configuration of two MDW’s in the CoPt model described above with a microstructure similar to the experimental one shown in Fig. 5 of Ref. Leroux91, . We took a simulated structure similar to Fig. 5 of Ref. BPSV,  but obtained PVunp  with a larger tetragonal distortion $`\epsilon _m=0.2`$, and augmented it to a 256x256x1 bct simulation box ($`70`$ nm) using the periodic boundary conditions. In order to reproduce DW attraction to APB’s in accordance with our band structure calculations, we put $`b_i=0`$ in the close vicinity of APB’s (defined by a certain combination of local order parameters), and $`b_i=b`$ at all other sites with easy axis $`𝐞_i`$ coinciding with the local tetragonal axis (also found using local order parameters). The exchange parameters $`J_{ij}`$ were set as it was specified above, making the exchange constant $`A`$ continuous at (101) APB’s. This choice of $`b_i`$ and $`J_{ij}`$ follows the general prescription given above after Eq. (5); the unpinning threshold for parallel DW and APB was made to be close to its value obtained in Section V for CoPt.

The resulting magnetic structure is shown in Fig. 1 illustrating and extending our conclusions about the properties of MDW. The MDW’s are seen to be ‘soft’; DWS’s in the $`c`$-domains have a considerable freedom in their relative displacement, and several of them are pinned at APB’s. Notably, the DWS’s do not change their shape strongly when partially pinned by APB’s (e.g., in the upper-left corner). Strong magnetic fields ‘left behind’ by displaced DWS’s are responsible for the attraction of DWS’s in an isolated MDW.

Two separate sources of coercivity in polytwinned CoPt type magnets, domain wall pinning at antiphase boundaries and splitting at twin boundaries elsewhere , are clearly present in our simulations for a realistic microstructure. Splitting may strongly affect the efficiency of DW pinning, and it is important to account for both these effects simultaneously in order to describe the coercivity.

## VII Conclusion

We have described the DW properties in polytwinned CoPt-type systems where two sources of coercivity, domain wall pinning at antiphase boundaries and splitting at twin boundaries, are included simultaneously using a realistic microstructure. Pinning is related to MCA lowering at the planar defect (APB) whereas splitting comes from the competition between the long-range dipole-dipole and short-range exchange interactions.

From the applied point of view, it is usually assumed that polytwinning is detrimental for high coercivity. However, splitting may increase the efficiency of DW pinning by allowing the DWS’s to ‘find’ pinning sites independently. It seems that the application potential of polytwinned microstructures has not been exhausted, and better properties may be achieved on the basis of this new theoretical understanding.

From the methodical point of view, we have shown that the coercivity is an intrinsic multiscale property in hard magnets and to describe this property one has to use a theory which necessary combines a synergy of different length scales in a presence of physical interactions of entirely different nature. Whereas the different aspect of the problem of magnetization reversal can be studied using one level approach, the problem as a whole requires more complicated description. We believe that such synergistic type of approach represent a generic feature for any theory to be succesful in area of nanoscale type of magnets: bulk systems, multilayers, clusters and nanowires.

We thank H. Kronmüller, R. Skomski and V.G. Vaks for useful discussions, and members of the DOE Nanomagnets CSP Group for their support and interest to this work. This work was carried out at Ames Laboratory, which is operated for the U.S. Department of Energy by Iowa State University under Contract No. W-7405-82. This work was supported by the Director for Energy Research, Office of Basic Energy Sciences of the U.S. Department of Energy.


text:
# 1 Introduction

## 1 Introduction

The observational evidence for a positive cosmological constant has led to renewed interest in the dynamics of de Sitter space. It is natural in this context to analyze the thermodynamics of de Sitter space in the presence of a black hole. It has been known for a long time that if one tries to use the Euclidean Schwarzschild-de Sitter solution to provide thermodynamical information, one finds that the time periods required to avoid a conical singularity at both, the cosmological and black hole horizons, do not match. This is physically interpreted as indicating that the two horizons are not in thermal equilibrium and that, for example, they both emit Hawking radiation at the corresponding temperatures. An observer somewhere in space would then receive a beam of radiation coming from the black hole and, at the same time, isotropic radiation coming from the cosmological horizon.

¿From the point of view of the action principle, the fact that the Schwarzschild-de Sitter solution cannot be made to have no conical singularity means that the empty space field equations are not satisfied everywhere. If one arranges the period of the time variable so as to have no conical singularity at the cosmological horizon, the field equations will be satisfied there but will not be satisfied at the black hole horizon. Conversely, if the role of the horizons is interchanged, the field equations will not be satisfied at the cosmological horizon.

It is the main purpose of this article to point out that this apparent difficulty is rather a virtue and it was to be expected from the point of view of the action principle and thermodynamics. Indeed, if one uses an extremum of the action to evaluate the path integral in the semiclassical approximation, one needs to hold fixed those variables which will become the argument of the partition function once it is evaluated. By the very meaning of ”holding fixed”, those variables are not varied in the action principle. Thus, for example, for a black hole in asymptotically flat space, one may hold fixed the 1/r part of the components of the metric which are determined by the mass. Then, one is dealing with the microcanonical ensemble, where the partition function depends on the total energy. It would be wrong to demand that the partition function thus obtained should have an extremum with respect to variations in the 1/r piece of the spatial metric, because then one would obtain a particular value for the mass, i. e., $`\mathrm{m}=0`$, and thus would not have enough information to develop the thermodynamics of the system.

For the case at hand, there is no notion of spacelike infinity, but the problem itself indicates what to do. One may fix appropriate components of the metric at either the cosmological or black hole horizons. If one chooses the cosmological horizon as the place where the variables are held fixed, there will be no field equations to satisfy at that point. Then the cosmological horizon will be the analog of spatial infinity in the asymptotically flat case, where the ”observer” sits (or, more precisely, the analog of a very large sphere whose radius is eventually allowed to grow without limit). The problem one is solving then will be the thermodynamics of a black hole contained in a space of a given cosmological radius (”box”, ”boundary”). Conversely, if the variables are fixed at the black hole horizon, it is then that horizon which acts as the boundary. One would then be discussing the thermodynamics of a cosmological horizon with the black hole acting as the boundary. Changes in the black hole variables would then not be subject to dynamics but rather would correspond to changes that the “external observer” decides to make in the environment.

This discussion shows that one should be able to use the Schwarzschild-de Sitter solution as a true extremum of two different action principles which correspond to two different thermodynamical problems. One problem is the thermodynamics of a black hole horizon with a cosmological boundary. The other is the thermodynamics of a cosmological horizon with a black hole boundary. It turns out, as we shall see below, that the physical properties of the two systems have some striking differences.

## 2 Action Principles for the Euclidean Schwarzschild-de Sitter Metric

The (Euclidean) Schwarzschild-de Sitter metric may be written as

$$ds^2=f^2dt^2+f^2dr^2+r^2(d\theta ^2+\mathrm{sin}^2d\phi ^2).$$
(2.1)
Here $`\theta `$ and $`\phi `$ are the usual coordinates on the two-sphere, the time variable $`t`$ is periodic, with a period that will be discussed below, and the radial variable $`r`$ runs over a range that will also be discussed in what follows. The function $`f^2`$ appearing in the line element is given by

$$f^2=1\frac{2m}{r}\frac{r^2}{l^2}.$$
(2.2)
It depends on two parameters the mass $`m`$, and the cosmological radius $`l`$, which is related to the cosmological constant $`\mathrm{\Lambda }`$ by $`l=\left(\frac{3}{\mathrm{\Lambda }}\right)^{1/2}`$, and it has two roots, $`r_+(m,l)`$ and $`r_{++}(m,l)`$,

$$f^2(r_+(m,l))=f^2(r_{++}(m,l))=0.$$
(2.3)
These two solutions exist and are different if and only if

$$27\frac{m^2}{l^2}<1$$
(2.4)
The smaller root $`r_+(m,l)`$ will be called the black hole horizon radius, and the larger solution $`r_{++}(m,l)`$ will be called the cosmological horizon radius. Thus, $`r_+<r_{++}`$. Because of (2.3), $`r_+`$ and $`r_{++}`$ are single points, rather than circles in $`rt`$ space.

As explained in the introduction, we will be interested in two different cases, one in which $`r_{++}`$ is treated as a boundary and the other in which $`r_+`$ is a boundary. In each case the corresponding point will be removed from the manifold and thus $`rt`$ space will be a disc rather than a two-sphere. When $`r_{++}`$ is treated as a boundary we will be including the thermodynamics of the black hole horizon. This is because $`r_+`$ will be varied then, which stems from the fact that one is integrating over black hole horizon configurations in the partition function. For this reason, we will call this case the black hole case. Thus we have

$$r_+r<r_{++}\text{ (black hole case).}$$

and, similarly

$$r_+<rr_{++}\text{ (cosmological case)}$$

In the black hole case one must demand that the empty space field equations should be satisfied at $`r_+`$. This is because $`r_+`$ is included in the manifold. In order for this requirement to follow from the action principle, one must take the action to be equal to the sum of the Hamiltonian action and one quarter of the black hole horizon area

$$I_{\text{Black hole}}=\frac{1}{4}4\pi r_+^2+I_{\text{Hamiltonian}},$$
(2.5)
where

$$I_{\text{Hamiltonian}}=(N^{}_{}+N^i_i)𝑑t\text{ }d^3x.$$
(2.6)
(We use the convention that one functionally integrates $`\mathrm{exp}(+I_{\text{Euclidean}})`$).

When one demands that the action (2.5) should have an extremum under variation of $`r_+`$, the variation of the area term combined with a contribution arising from an integration by parts in the variation of (2.6), yields the value

$$\beta _+=\frac{4\pi }{(f^2)^{}(r_+)},$$
(2.7)
for the period of the Euclidean time variable, which is equal to the inverse of the temperature of the black hole.

The value (2.7) will cause a conical singularity at $`r_{++}`$. But this is not a problem since $`r_{++}`$ is not on the manifold and is not varied. Thus, the action (2.5) has a true extremum even though there is a conical singularity at $`r_{++}`$. This means, in particular, that, in this formulation, no thermodynamical properties are associated with the cosmological horizon and thus $`\beta _+`$ is not its Hawking temperature.

Conversely, for the cosmological case one has

$$I_{\text{cosmological}}=\frac{1}{4}4\pi r_{++}^2+I_{\text{Hamiltonian}},$$
(2.8)
where $`I_{\text{Hamiltonian}}`$ is again given by (2.6).

This time one finds

$$\beta _{++}=\frac{4\pi }{(f^2)^{}(r_{++})}.$$
(2.9)
The minus sign on the right hand side of (2.9) arises directly from the variation of (2.8) and it is quite reasonable because $`(f^2)^{}(r_{++})`$ is negative. This sign will have important consequences below.

## 3 Thermodynamic Functions

In the semiclassical approximation, the value of $`I_{\text{Hamiltonian}}`$ is equal to zero. This is because the constraints $`_{}=_i=0`$, which are four of the ten “bulk” field equations hold and, furthermore, $`\dot{g}_{ij}`$ also vanishes because the Shwarzschild–de Sitter metric is stationary (time independent). Thus, in either the black hole or cosmological cases, the value of the Euclidean action on shell reduces to just one fourth of the corresponding horizon area. Since in either case the quantity held fixed maybe taken to be the parameter $`m`$, which, as it will be seen below, will be a function of the internal energy, one is dealing with the microcanonical ensemble. Thus one fourth of the area is the entropy,

$`S_+`$ $`=`$ $`\pi r_+^2(m),`$ (3.10)
$`S_{++}`$ $`=`$ $`\pi r_{++}^2(m).`$ (3.11)
However, the relationship between the parameter $`m`$ and the internal energy $`U`$ offers a bit of a surprise. To see this it is best to begin with the first law of thermodynamics,

$$\beta dS=dU.$$
(3.12)
We have for the variation of the entropy

$$dS=2\pi r_\text{H}dr_\text{H},$$
(3.13)
where $`r_\text{H}`$ stands for $`r_+`$ or $`r_{++}`$ depending on whether one is dealing with the black hole or the cosmological cases respectively. We obtain $`dr_\text{H}`$ by differentiating (2.3), which gives

$$(f^2)^{}(r_\text{H})dr_\text{H}+\frac{f^2}{m}(r_\text{H})dm=0,$$
(3.14)
which, recalling (2.2), yields in turn,

$$dr_\text{H}=\frac{1}{(f^2)^{}(r_\text{H})}\frac{2}{r_\text{H}}dm.$$
(3.15)
If we insert back (3.15) in (3.13) we find

$$dS=\frac{4\pi }{(f^2)^{}(r_\text{H})}dm.$$
(3.16)
Next, recalling (2.7) and (2.9) we obtain

$$dS_+=\beta _+dm$$
(3.17)
and

$$dS_{++}=\beta _{++}dm.$$
(3.18)
Finally, comparing (3.17) and (3.18) with the first law of thermodynamics (3.12) we conclude that, up to an irrelevant constant of integration, the internal energies of the black hole and cosmological horizons are given by

$$U_+=+m$$
(3.19)
and

$$U_{++}=m.$$
(3.20)
Thus, we find a situation analogous to that of electric charge on a two–sphere. In that case, if a charge $`q`$ is placed at the North Pole, an opposite charge, $`q`$, appears at the South Pole. This is due to the fact that the lines of force which diverge from the North Pole converge onto the South Pole. The same phenomenon occurs here for the energy in $`rt`$ space.

\[A negative energy has also been associated with Schwarzschild–de Sitter space in .\]

One may also calculate, in both cases, the Helmholtz free energy $`F`$ given by

$$\beta F=S\beta U,$$
(3.21)
which amounts to add to the corresponding Euclidean action the term $`\beta _+m`$ for the black hole case or $`+\beta _{++}m`$ for the cosmological case. It is important to emphasize, that in the black hole case, $`m`$ is to be understood as a surface term on the cosmological horizon, that is, a function of $`r_{++}`$ obtained from $`f^2(r_{++})=0`$, with $`r_{++}`$ being the largest of the two roots of $`f^2`$. This is the analog of the mass being a surface integral at infinity in the asymptotically flat case. Conversely, in the cosmological case, $`m`$ is to be understood as a boundary term at $`r_+`$. In either case, the surface term implements the Legendre transformation needed to pass from the microcanonical ensemble to the canonical one, and it amounts to keep fixed the temperature instead of the internal energy at $`r_+`$ or at $`r_{++}`$ respectively .

Finally we point out that the specific heat $`C`$ of both systems, the black hole horizon with the cosmological boundary, or the cosmological horizon with the black hole boundary, is negative. This may be seen as follows. By definition,

$$C^1=\frac{d\beta ^1}{dU}=\frac{1}{4\pi }\frac{d}{dU}(f^2)^{}(r_\text{H}),$$
(3.22)
but one may verify by a simple, straightforward calculation that

$$\frac{d}{dU}(f^2)^{}(r_\text{H})=\left(\frac{1}{r_\text{H}^2}+\frac{3}{l^2}\right)\frac{dr_\text{H}}{dU}.$$
(3.23)
However, it follows from (3.15) that an increase in the mass $`m`$ brings the two horizons closer together, thus one has

$$\frac{dr_+}{dm}>0,\frac{dr_{++}}{dm}<0.$$
(3.24)
Therefore

$$\frac{dr_\text{H}}{dU}>0,$$
(3.25)
which, when combined with (3.23) shows that the specific heat, $`C`$, given by (3.22), is negative for both systems.

## 4 Conclusion

In the previous discussion we have pointed out that the Euclidean Schwarzschild–de Sitter line element may be used to define two different, idealized physical systems. One of them is a black hole horizon enclosed in a cosmological boundary. The other is a cosmological horizon enclosed in a black hole boundary. The geometrical structures of both systems are in close parallel and so are their thermodynamics, but they also have striking differences.

In actual physical circumstances, these two systems are not isolated, but rather they are coupled through the common parameter $`m`$, since the (Lorentzian signature) solution includes both of them at once, away from thermal equilibrium. The question therefore arises as to whether the two systems ever reach thermodynamical equilibrium, and, if so, what is the equilibrium configuration. Of course, to reach thermodynamical equilibrium one needs a process, for example emission by the two horizons of membranes, i.e., domain walls with $`3`$–dimensional worldtubes, or simply Hawking radiation of particles.

The facts established in this paper suggest that the cosmological horizon would tend to lower its internal energy, thus increasing the mass parameter $`m`$,and thus bringing closer to each other the two horizons $`r_+`$ and $`r_{++}`$. On the other hand, the black hole horizon would tend to do the opposite. In particular, if initially the mass parameter is zero, so that one has pure the Sitter space, on would expect the space to decay into a black hole formed out of the radiation emitted by the cosmological horizon. Once the black hole is formed, the competition between both horizons will start. Two possible outcomes suggest themselves: ($`i`$) the cosmological horizon wins and the end point is thermal equilibrium with the two horizons coalescing (the Nariai solution, which saturates (2.4)) or ($`ii`$) one could also speculate on the possibility that thermal equilibrium is never reached and one has transfer of energy to and fro that never ends. It would seem fair to say that the answer to this question is not known at present.

## 5 Acknowledgments

The author is deeply indebted to Andrés Gomberoff, Marc Henneaux and Frank Wilczek for many discussions. This work was funded by an institutional grant to CECS of the Millennium Science Initiative, Chile, and also benefits from the generous support to CECS by Empresas CMPC. Partial support under FONDECYT grant 1010446 is also acknowledged. The author wishes to thank the Francqui Foundation and the organizers of the meeting for their wonderful hospitality. The content of the present note developed out of the report presented at the Francqui Colloquium and was first presented in the form reported here at the conference Quantum Gravity in the Southern Cone, held in Valdivia in January 2002. The author also thanks the organizers of that meeting for the opportunity to take part in it.


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# A systematic ab-initio study of curvature effects in carbon nanotubes

## I Introduction

Single wall carbon nanotubes (SWNTs) are basically rolled graphite sheets, which are characterized by two integers $`(n,m)`$ defining the rolling vector of graphite.dressel  Therefore, electronic properties of SWNTs, at first order, can be deduced from that of graphene by mapping the band structure of 2D hexagonal lattice on a cylinder.dressel ; hamada ; dressel1 ; mintmire2 ; mintmire3  Such analysis indicates that the $`(n,n)`$ armchair nanotubes are always metal and exhibit one dimensional quantum conduction heer . The $`(n,0)`$ zigzag nanotubes are generally semiconductor and only are metal if $`n`$ is an integer multiple of three. However, recent experimentslieber  indicate much more complicated structural dependence of the band gap and electronic properties of SWNTs. The semiconducting behavior of SWNTs has been of particular interest, since the electronic properties can be controlled by doping or implementing defects in a nanotube-based optoelectronic devices.chico ; collins ; bockra ; bezryadin ; cetin ; hssim ; tubeadb  It is therefore desirable to have a good understanding of electronic and structural properties of SWNTs and the interrelations between them.

Band calculations of SWNTs were initially performed by using a one–band $`\pi `$–orbital tight binding model.hamada  Subsequently, experimental data dekker ; venema ; odom1 ; odom2  on the band gaps were extrapolated to confirm the inverse proportionality with the radius of the nanotube.mintmire3  Later, first principles calculation blase  within Local Density Approximation (LDA) showed that the $`\sigma ^{}`$$`\pi ^{}`$ hybridization becomes significant at small $`R`$ (or at high curvature). Such an effect were not revealed by the $`\pi `$–orbital tight-binding bands. Recent analytical studies mele ; klein1 ; klein2  showed the importance of curvature effects in carbon nanotubes. Nonetheless, band calculations performed by using different methods have been at variance on the values of the band gap. While recent studies predict interesting effects, such as strongly local curvature dependent chemical reactivity tubeadb , an extensive theoretical analysis of the curvature effects on geometric and electronic structure has not been carried out so far.

In this paper, we present a systematic ab-initio analysis of the band structure of zigzag SWNTs showing interesting curvature effects. Our analysis includes a large number of zigzag SWNTs with $`n`$ ranging from 4 to 15. The fully optimized structural and electronic properties of SWNTs are obtained from extensive first-principle calculations within the Generalized Gradient Approximationgga  (GGA) by using pseudopotential planewave method castep . We used plane waves up to an energy of 500 eV and ultrasoft pseudopotentials usps . The calculated total energies converged within 0.5 meV/atom. More details about the calculations can be found in Ref’s\[taner, ; oguz2, \].

## II Geometric Structure

First, we discuss effects of curvature on structural parameters such as bond lengths and angles. Figure 1 shows a schematic side view of a zigzag SWNT which indicates two types of C–C bonds and C–C–C bond angles, respectively. The curvature dependence of the fully optimized structural parameters of zigzag SWNTs are summarized in Fig. 2. The variation of the normalized bond lengths (i.e. $`d_{CC}/d_0`$ where $`d_0`$ is the optimized C–C bond length in graphene) and the bond angles with tube radius $`R`$ (or $`n`$) are shown in Fig. 2a and b, respectively. Both the bond lengths and the bond angles display a monotonic variation and approach the graphene values as the radius increases. As pointed out earlier for the armchair SWNTs portal , the curvature effects, however, become significant at small radii. The zigzag bond angle ($`\theta _1`$) decreases with decreasing radius. It is about $`12^o`$ less than $`120^o`$, namely the bond angle between $`sp^2`$ bonds of the graphene, for the $`(4,0)`$ SWNT, the smallest tube we studied. The length of the corresponding zigzag bonds ($`d_2`$), on the other hand, increases with decreasing $`R`$. On the other hand, the length of the parallel bond ($`d_1`$) decreases to a lesser extent with decreasing $`R`$, and the angle involving this bond ($`\theta _2`$) is almost constant.

An internal strain is implemented upon the formation of tubular structure from the graphene sheet. The associated strain energy, which is specified as the curvature energy, $`E_c`$, is calculated as the difference of total energy per carbon atom between the bare SWNT and the graphene (i.e. $`E_c=E_{T,SWNT}E_{T,graphene}`$) for $`4n15`$. The calculated curvature energies are shown in Fig. 2c. As expected $`E_c`$ is positive and increases with increasing curvature. Consequently, the binding (or cohesive) energy of carbon atom in a SWNT decrease with increasing curvature. We note that in the classical theory of elasticity the curvature energy is given by the following expression mintmire1 ; tibbets ; kudin

$$E_c=\frac{Yh^3}{24}\frac{\mathrm{\Omega }}{R^2}=\frac{\alpha }{R^2}.$$
(1)
Here $`Y`$ is the Young’s modulus, $`h`$ is the thickness of the tube, and $`\mathrm{\Omega }`$ is the atomic volume. Interestingly, the ab-initio curvature energies yield a perfect fit to the relation $`\alpha /R^2`$ as seen in Fig. 2c. This situation suggests that the classical theory of elasticity can be used to deduce the elastic properties of SWNTs. In this fit $`\alpha `$ is found to be 2.14 eV Å2/atom, wherefrom $`Y`$ can be calculated with an appropriate choice of $`h`$.

## III Electronic Structure

An overall behavior of the electronic band structures of SWNTs has been revealed from zone folding of the graphene bands.hamada ; dressel1 ; mintmire2  Accordingly, all $`(n,0)`$ zigzag SWNT were predicted to be metallic when $`n`$ is multiple of 3, since the double degenerate $`\pi `$ and $`\pi ^{}`$ states, which overlap at the $`K`$–point of the hexagonal Brillouin zone (BZ) of graphene folds to the $`\mathrm{\Gamma }`$ point of the tube hamada ; mintmire2 . This simple picture provides a qualitative understanding, but fails to describe some important features, in particular for small radius or metallic nanotubes. This is clearly shown in Table 1, where the band gaps calculated in the present study are summarized and compared with results obtained from other methods in the literature. For example, our calculations result in small but non-zero energy band gaps of 93, 78 and 28 meV for $`(9,0)`$, $`(12,0)`$ and $`(15,0)`$ SWNTs, respectively (see Table 1). Recently, these gaps are measured by Scanning Tunneling Spectroscopy (STS) experiments lieber  as 80, 42 and 29 meV, in the same order. The biggest discrepancy noted in Table 1 is between the tight-binding and the first-principles values of the gaps for small radius tubes such as $`(7,0)`$. These results indicate that curvature effects are important and the simple zone folding picture has to be improved. Moreover, the analysis of the LDA bands of the $`(6,0)`$ SWNT calculated by Blase et al blase  brought another important effect of the curvature. The antibonding singlet $`\pi ^{}`$ and $`\sigma ^{}`$ states mix and repel each other in curved graphene. As a result, the purely $`\pi ^{}`$ state of planar graphene is lowered with increasing curvature. For zigzag SWNTs, the energy of this singlet $`\pi ^{}`$–state is shifted downwards with decreasing $`R`$ (or increasing curvature). Here, we extended the analysis of Blase et al blase  to the $`(n,0)`$ SWNTs with $`4n15`$ by performing GGA calculations.

In Fig. 3a, we show the double degenerate $`\pi `$–states (which are the valence band edge at the $`\mathrm{\Gamma }`$–point), the double degenerate $`\pi ^{}`$–states (which become the conduction band edge at $`\mathrm{\Gamma }`$ for large $`R`$), and the singlet $`\pi ^{}`$–state (which is in the conduction band for large $`R`$). As seen, the shift of the singlet $`\pi ^{}`$–state is curvature dependent, and below a certain radius determines the band gap. For tubes with radius greater than 3.3 Å (i.e. $`n>8`$), the energy of the singlet $`\pi ^{}`$–state at the $`\mathrm{\Gamma }`$–point of the BZ is above the doubly degenerate $`\pi ^{}`$ states (i.e. bottom of the conduction band), while it falls between the valence and conduction band edges for $`n=7,8`$, and eventually dips even below the double degenerate valence band $`\pi `$–states for the zigzag SWNT with radius less than 2.7 Å (i.e. $`n<7`$). Therefore, all the zigzag tubes with radius less than 2.7 Å are metallic. For $`n=7,8`$, the edge of the conduction band is made by the singlet $`\pi ^{}`$–state, but not by the double degenerate $`\pi ^{}`$–state. The band gap derived from the zone folding scheme is reduced by the shift of this singlet $`\pi ^{}`$–state as a result of curvature induced $`\sigma ^{}\pi ^{}`$ mixing. This explains why the tight binding calculations predict band gaps around 1 eV for $`n=7,8`$ tubes while the self-consistent calculations predict much smaller value.

Another issue we next address is the variation of the band gap, $`E_g`$, as a function of tube radius. Based on $`\pi `$–orbital tight binding model, it was proposed mintmire3  that $`E_g`$ behaves as

$$E_g=\gamma _0\frac{d_0}{R},$$
(2)
which is independent from helicity. Within the simple $`\pi `$–orbital tight binding model, $`\gamma _o`$ is taken to be equal to the hopping matrix element $`V_{pp\pi }`$. ($`d_0`$ is the bond length in graphene). However, as seen in Fig. 3b, the band gap displays a rather oscillatory behavior up to radius 6.0 Å. The relation given in Eq. 2 was obtained by a second order Taylor expansion of one-electron eigenvalues of $`\pi `$-orbital tight binding model mintmire3  around the $`K`$–point of the BZ, and hence it fails to represent the effect of the helicity. By extending the Taylor expansion to the next higher order, Yorikawa and Muramatsu yori1 ; yori2  included another term in the empirical expression of the band gap variation,

$$E_g=V_{pp\pi }\frac{d_0}{R}[1+(1)^p\gamma cos(3\theta )\frac{d_0}{R}],$$
(3)
which depends on the chiral angle, $`\theta `$, as well as an index $`p`$. Here $`\gamma `$ is a constant and the index $`p`$ is defined as the integer from $`k=n2m=3q+p`$. The factor $`(1)^p`$ comes from the fact that the allowed $`𝐤`$ is nearest to either the $`K`$\- or $`K^{^{}}`$\- point of the hexagonal Brillouin zone. For zigzag nanotubes studied here, the chiral angle is zero, so the second term just gives $`R^2`$ dependence as $`\pm \gamma V_{pp\pi }(d_0/R)^2`$. Hence, the solid lines in Fig. 3b are fits to the empirical expression, $`E_g=V_{pp\pi }d_0/R\pm V_{pp\pi }\gamma d_0^2/R^2`$, obtained from Eq. 3 for $`\theta =`$0 by using the parameters $`V_{pp\pi }=2.53`$ eV and $`\gamma =0.43`$. The experimental data obtained by STS odom1 ; odom2  are shown by open diamonds in the same figure. The agreement between our calculations and the experimental data is very good considering the fact that there might be some uncertainties in identifying the nanotube (i.e. assignment of $`(n,m)`$ indices) in the experiment. The fit of this data to the empirical expression given by Eq. 2 are also presented by a dashed line for comparison.

The situation displayed in Fig. 3 indicates that the variation of the band gap with the radius is not simply $`1/R`$, but additional terms incorporating the chirality dependence are required. Most importantly, the mixing of the singlet $`\pi ^{}`$–state with the the singlet $`\sigma ^{}`$–state due to the curvature, and its shift towards the valence band with increasing curvature is not included in neither the $`\pi `$–orbital tight binding model, nor the empirical relations expressed by Eq. 2 and 3. This behavior of the singlet $`\pi ^{}`$–states is of particular importance for the applied radial deformation that modifies the curvature and in turn induces metallization cetin ; oguz2 ; park .

In conclusion, we investigated structural and electronic properties that result from the tubular nature of the SWNTs. The first-principles total energy calculations indicated that significant amount of strain energy is implemented in a SWNT when the radius is small. However, the elastic properties can be still described by the classical theory of elasticity. We showed how the singlet $`\pi ^{}`$–state in the conduction band of a zigzag tube moves and eventually enters in the band gap between the doubly degenerate $`\pi ^{}`$-conduction and $`\pi `$-valence bands. As a result, the energy band structure and the variation of the gap with radius (or $`n`$) differs from what one derived from the zone folded band structure of graphene based on the simple tight binding calculations.

Acknowledgments This work was partially supported by the NSF under Grant No. INT01-15021 and TÜBÍTAK under Grant No. TBAG-U/13(101T010).


text:
# On the X-ray source luminosity distributions in the bulge and disk of M31: First results from XMM-Newton survey.

## 1. INTRODUCTION

Multiple observations of external galaxies starting with Einstein have shown convincingly that the X-ray emission of normal spirals similar to our own Milky Way is dominated by X-ray binaries (Fabbiano (1995)). An X-ray binary contains either a neutron star or a black hole; it can be classified as low-mass (LMXB) or high-mass (HMXB) according to the spectral type of the companion star. It is well known that in our Galaxy most HMXBs lie in the Galactic plane, while the LMXBs have more spherical distribution with conspicuous concentration towards the Galactic Center. LMXBs and HMXBs demonstrate very similar X-ray spectra in some of their states, therefore difficult to discriminate them in a single spectral observation. Recently Grimm, Gilfanov and Sunyaev (2001) demonstrated the difference between X-ray luminosity distributions of LMXBs and HMXBs in the Milky Way, providing a method for discriminating the two populations in other galaxies.

M31 (the Andromeda Galaxy) is of special importance for extragalactic astronomy because, at a distance of 760 kpc (van der Bergh 2000), it is the closest spiral galaxy to our own. M31 is believed in many respects to be similar to the Milky Way. By observing M31 we can sample hundreds of X-ray sources at a nearly uniform distance and less obscured by interstellar gas and dust than those in the Galaxy due to the favorable orientation of the M31. It is therefore quite interesting to look at the luminosity distributions for various populations of X-ray sources in M31 and compare them with our Galaxy. However, earlier attempts to find the difference between luminosity distributions of X-ray sources in the bulge and disk of M31 were unsuccessful (Trinchieri & Fabbiano (1991)).

In this Letter we report on the difference between the disk and bulge X-ray source populations of M31, as observed with XMM-Newton in the course of the most sensitive X-ray survey of a neighboring galaxy to date.

## 2. OBSERVATIONS AND DATA ANALYSIS

In the following analysis we use data from three XMM-Newton observations of the bulge and galactic disk of M31 (see Table 1, Fig. 1a). The first observation of the central part of M31 (M31 Core; $`r<15\mathrm{}`$) was performed on June 25, 2000 Shirey et al. (2001); Osborne et al. (2001). Two regions of the northern part of the galactic disk ($`r>15\mathrm{}`$) were observed with XMM-Newton on January 5 Trudolyubov et al. 2002a  (M31 North1 Field) and January 26, 2002 (M31 North2 Field) as a part of the Guaranteed Time Program (PI: K.O. Mason)(Fig. 1). We use data from three European Photon Imaging Camera (EPIC) instruments: two EPIC MOS detectors (Turner et al. (2001)) and the EPIC PN detector (Strueder et al. (2001)). In all observations the EPIC instruments were operated in the full window mode ($`30\mathrm{}`$ diameter FOV) with the medium optical blocking filter.

We reduced EPIC data with the XMM-Newton Science Analysis System (SAS v 5.2)111See http://xmm.vilspa.esa.es/user. Images in celestial coordinates with a pixel size of 2$`\mathrm{}`$ have been accumulated in the $`0.312`$ keV energy band from both MOS and PN detectors. The resulting images for the EPIC-MOS1 instrument are shown in Figure 1b,c,d. Sources were detected with a program based on the wavelet decomposition algorithm, set at $`4\sigma `$ detection threshold. We expect errors in the source position determination to be dominated by residual systematic errors of order $`25\mathrm{}`$.

We detected 230 point X-ray sources above a $`4\sigma `$ level of significance. We cross-identified the detected X-ray objects with catalogs of globular cluster candidates and supernova remnants (Battistini et al. (1987); Barmby & Huchra (2001); Blair et al. (1981); Magnier et al. (1995)), based on a positional coincidence of $`<6\mathrm{}`$ (Fig. 1b). Four sources were identified with foreground objects and excluded from the analysis. Due to source confusion in the central part of the galaxy sources located within the central $`1\mathrm{}`$ were also excluded.

To estimate energy fluxes and spectra, we used an extraction radius of $`2060\mathrm{}`$ (depending on the distance of the source from the telescope axis) and subtracted as background the spectrum of adjacent source-free regions. We corrected the count rates for the vignetting of the XMM telescope, based on the Current Calibration Files provided with SAS. The EPIC count rates were converted into energy fluxes using analytical fits to the spectra of brighter sources. Detailed spectral analysis for individual sources will be presented elsewhere. For faint sources we estimated energy fluxes with Web-PIMMS 222See heasarc.gsfc.nasa.gov/Tools/w3pimms.html assuming an absorbed simple power law spectral shape with photon index $`\alpha =1.5`$ and an equivalent absorbing column of $`7\times 10^{20}`$ cm-2 (Galactic value for the direction to M31).

## 3. RESULTS AND DISCUSSION

Altogether we detected 230 X-ray sources in the three fields of M31: 118 sources in the Core and 112 in the North1 and North2 fields. These include unidentified background and foreground sources, as discussed below. The properties of the individual sources are presented elsewhere (Shirey et al. (2001); Osborne et al. (2001); Trudolyubov et al. 2002b ). Here we discuss the source populations and their luminosity distributions. We have noticed that the brightest X-ray sources are concentrated towards the center of M31, while the fainter ones are distributed much more uniformly (Fig. 1c,d). Furthermore, we have mentioned that all remaining bright sources in North1 and North2 fields can be identified with globular clusters (Fig.1b). Our data prove, for the first time, that M31 resembles our Galaxy in the distribution of its X-ray source populations (i.e. LMXBs and HMXB) (see Fig.1 in (Grimm et al. (2001))).

### 3.1. Luminosity distributions of X-ray sources

We have built differential and cumulative luminosity distributions of the detected X-ray sources for the central part of M31, and the combined North1 and North2 fields assuming a distance of 760 kpc (Fig. 2). In order to minimize the contribution from non-disk X-ray population, the sources identified with globular clusters were excluded from the North1/North2 sample. Taking into account the sensitivity as a function of off-axis distance, the different exposure times, and the effect of diffuse X-ray emission (in the M31 Core field), we estimate a flux completeness limit of our sample as $`10^{36}`$ ergs s-1 (indicated by the dotted line in Fig. 2b).

Some of the objects in the M31 fields must be background and foreground sources lying outside M31 (i.e. background AGN, and Galactic K and M stars). Based on Chandra and XMM-Newton deep field results Giacconi et al. (2001); Hasinger et al. (2001), one might expect to detect $`<10`$ background AGN in each field with an apparent luminosity around $`10^{36}`$ ergs s-1. The total number of unidentified foreground Galactic stars could be $`5`$ sources per field Shirey et al. (2001). Correction for such background/foreground objects would flatten the faint end of the cumulative luminosity distribution (below $`3\times 10^{36}`$ ergs s-1), but would not significantly modify the higher luminosity part of the distribution.

As it is clearly seen from both panels of Fig. 2, the population of the northern disk regions of M31 is dominated by relatively faint objects with luminosities below $`10^{37}`$ ergs s-1. The overall shape of the cumulative luminosity distribution (Fig. 2b) can be presented with a simple power law function with an index of $`1.3\pm 0.2`$ 333We fitted unbinned cumulative luminosity distributions using a maximum likelihood method. for luminosities above $`10^{36}`$ ergs s-1. There is some indication for a flattening of the distribution at lower luminosities (Fig. 2b), which can be attributed to the incompleteness of our sample at the faint end.

In contrast to the northern disk regions, bright X-ray sources contribute significantly to the population in the central region of M31 (Fig. 2a). The shape of both cumulative and differential luminosity distributions for the central region of M31 (Blue histograms in Fig. 2) indicate the presence of a brake at around $`(12)\times 10^{37}`$ ergs s-1. We fit the unbinned cumulative distribution with a broken power law (Fig. 2b). For source luminosities between $`10^{36}`$ and $`1.5\times 10^{37}`$ ergs s-1, we obtain a power law index of $`0.5\pm 0.1`$, while for the higher luminosities the power law index is $`1.2_{0.4}^{+0.2}`$. There is again some flattening of the cumulative distribution towards the faint source end (Fig. 2b), probably caused by the incompleteness of our sample. These results for the M31 Core field are in general agreement with previous studies of the central part of M31 (Primini et al. (1993); Supper et al. (2001); Shirey et al. (2001); Kong et al. (2002)).

### 3.2. Comparison with previous results

Studies of the luminosity distributions began as soon as individual X-ray sources in nearby galaxies were resolved (see Fabbiano 1995 for a review of early results). More sensitive surveys with ROSAT and Chandra significantly increased the number of sources detected (see Read, Ponman & Strickland (1997) for ROSAT and Fabbiano (2001) for Chandra review). Most previous studies, however, differ from our present work in two important aspects: (i) for most external galaxies, sensitivity limits were above or around 1037 erg/s, while in our case we are able to study in detail population of sources between 5$`\times `$1035 and 1037 erg/s; (ii) previous studies of luminosity distributions in M31 (Trinchieri & Fabbiano (1991); Kong et al. (2002)) were restricted to the central $`17\mathrm{}20\mathrm{}`$. Since the inner region of M31 ($`r<15\mathrm{}`$) is dominated by the bulge and spheroid populations, the disk population was not well sampled in previous surveys. Our results, however, can be directly compared to the luminosity distributions for Galactic sources obtained by Grimm et al. (2001). The comparison shows that the luminosity function which we obtain for the core region is close to the luminosity function of LMXBs in our Galaxy: both distributions have a characteristic “knee” at a few$`\times 10^{37}`$ ergs s-1 and can be described by a broken power law or a cut-off power law models. The luminosity distribution for the two northern fields of M31 resembles the luminosity function for Galactic HMXBs: both have a power law-like form with a slope steeper than that of the corresponding M31 bulge/Galactic LMXB luminosity distributions; the M31 disk/Galactic HMXB distributions terminate at much lower luminosities ($`10^{37}`$ ergs s-1) than M31 bulge/Galactic LMXB luminosity distributions ($`>10^{38}`$ ergs s-1). We conclude therefore that the population of fainter X-ray sources we found in disk of M31 is probably dominated by the HMXBs, while the bulge region inside 15$`\mathrm{}`$ is dominated by LMXBs by analogy with the Milky Way. Our results confirm that, as in Milky Way and other nearby galaxies, the younger population of HMXBs in M31 is typically less luminous than the older populations of LMXBs and globular clusters (see also Helfand & Moran 2001 for a discussion of HMXB luminosities). In our study we see no evidence that the brightest sources in M31 are associated with young populations; in fact, we see the opposite effect. This is in contrast to Soria $`\&`$ Wu (2002), who invoke a population of bright young binaries to explain a large number of high luminosity objects observed in the starburst galaxies. That effect can be probably attributed to the differences in the galaxy type and ranges of X-ray luminosities under study.

## 4. CONCLUSIONS

We analyzed XMM-Newton data for the three M31 fields and detected a total of 230 point-like sources. We built luminosity distributions separately for the bulge (inner 15$`\mathrm{}`$) and disk regions. A striking difference between the bulge and disk populations has been demonstrated for the first time. We report on the discovery of lower luminosity population in the disk of M31. Comparison of our results with the luminosity function obtained by Grimm et al. (2001) for the Milky Way allows us to conclude that lower-luminosity population in the disk is probably dominated by HMXBs, and that the luminosity distributions of X-ray sources in the bulge and disk of M31 are similar to the corresponding parts of our Galaxy.

## 5. ACKNOWLEDGEMENTS

We have used data obtained with XMM-Newton satellite. XMM-Newton is an ESA science mission with instruments and contributions directly funded by ESA Member States and the USA (NASA). We are grateful to the personnel of the XMM-Newton Science Operations Centre at VILSPA, Spain for satellite operations and expedited data preparation for scientific analysis. We are thankful to our colleagues from PV data analysis team for a fruitful collaboration in earlier analysis of M31 PV observations (Shirey et al. (2001); Osborne et al. (2001)). We are especially indebted to M.Watson, PI of M31 PV program.