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# Electronic states and optical properties of GaAs/AlAs and GaAs/vacuum superlattices by the linear combination of bulk bands method

## I introduction

Quantum confinement in semiconductor heterostructures modifies the energy and dimensionality of electronic levels and leads to blue shifts of the optical gaps. Most experimental investigations have focused on the energy region of the fundamental gap, which is easily accessible by photoluminescence and photoluminescence excitation spectroscopies and yields a variety of interesting physical phenomena related to bound excitonic states; relatively few studies of confinement effects on high-energy transitions have been presented. Concerning theory, confined electronic levels close to band edges and the resulting optical properties can be calculated rather simply and accurately by the envelope-function method. The theoretical problem of determining optical spectra of semiconductor heterostructures in the whole visible region is much more complex and beyond the reach of effective-mass methods, as it requires a description of the effects of confinement on electronic states in the whole Brillouin zone.

Interband absorption spectra of tetrahedral semiconductors are dominated by two prominent features, denoted $`E_1`$ and $`E_2`$. The $`E_1`$ peak (and its spin-orbit counterpart $`E_1+\mathrm{\Delta }_1`$) originates from band-to-band transitions along the $`\mathrm{\Gamma }L`$ direction, where valence and conduction bands are nearly parallel: this results in a $`M_1`$-type critical point, i.e., a saddle point in the joint density of states, which also gives a strong excitonic character to the transition. The $`E_2`$ peak, instead, has contributions from different parts of the Brillouin zone, but mainly from a region centered around the special point $`(\frac{3}{4},\frac{1}{4},\frac{1}{4})`$ (in units of $`2\pi /a`$, where $`a`$ is the lattice constant). The $`E_2`$ peak has essentially no excitonic character. Blue shifts and splittings of the $`E_1`$ and $`E_2`$ transitions were measured in GaAs/AlAs superlattices . More recently, a quantum confinement induced shift of $`E_1`$ and $`E_2`$ was measured in Ge nanoparticles embedded in a glassy matrix .

A main purpose of this work is to calculate the behavior of $`E_1`$ and $`E_2`$ transitions upon confinement in GaAs/AlAs superlattices and in free-standing GaAs layers, which are simulated by GaAs/vacuum superlattices. Besides the obvious interest of the GaAs/AlAs system, the motivation for choosing GaAs/vacuum superlattices is to study confinement effects on $`E_1`$ and $`E_2`$ in a system where the electronic states are truly confined in the GaAs layers even at high energies. In GaAs/AlAs superlattices, on the other hand, the band structures of the two constituents far away from the fundamental band edges are rather similar and strong banding effects occur in short-period structures, i.e., the electronic states become delocalized along the superlattice. A comparison between the two systems should therefore elucidate the respective roles of quantum confinement and superlattice band formation in determining the optical properties. Free-standing GaAs films can be produced by chemical etching ; GaAs/vacuum superlattices can also be a model for multilayers formed by GaAs and a wide-gap oxide, like Al2O3 or oxidized AlAs (AlOx).

The electronic structure of short-period (GaAs)n/ (AlAs)n superlattices can be calculated from first principles by density-functional theory and norm-conserving pseudopotentials . The computing time grows rapidly with the number $`n`$ of monolayers. Moreover, density-functional calculations of the optical properties suffer from the gap problem  and require the inclusion of quasiparticle corrections  and excitonic effects, thus increasing the computational cost. Recently a new pseudopotential approach has been developed , in which the electronic states of a heterostructure are represented as linear combinations of bulk bands (LCBB). This method can be applied to heterostructures with a large number of atoms per primitive cell with a reasonably low computational effort; it is particularly suited to study how the optical spectra of the bulk are modified upon confinement, since the electronic states of the bulk are the starting point of the technique. The LCBB method is adopted in this work. The results presented here can be the starting point for tackling more complex problems (e.g. the inclusion of local-field and excitonic effects, or the study of confinement in large quantum dots) as well as for comparison with ab-initio calculations when they will become available.

While GaAs and AlAs are cubic materials and have an isotropic dielectric constant, (001)-grown superlattices are intrinsically uniaxial and the component $`ϵ_{}`$ of the dielectric tensor parallel to the growth direction differs from the perpendicular component $`ϵ_{}`$. The linear birefringence $`\mathrm{\Delta }n=(ϵ_{})^{1/2}(ϵ_{})^{1/2}`$ has been measured in GaAs/AlAs superlattices : $`\mathrm{\Delta }n`$ is of the order of a few percent and has a nontrivial dependence on the superlattice period. Birefringence is much larger in GaAs/AlOx multilayers, where it has been employed to achieve phase matching for second-harmonic generation . A goal of the present work is to calculate linear birefringence  and its dependence on energy and superlattice period. The calculations presented here yield only the contribution to birefringence arising from quantum-confinement-induced modifications of the electronic states; they do not account for the intrinsic dielectric anisotropy of a multilayer arising from different boundary conditions for an electric field parallel or perpendicular to the layers . This second contribution to birefringence is in fact equivalent to the inclusion of local-field effects in the dielectric response  and is left for future work.

The rest of this paper is organized as follows. In Sec. II we briefly describe a few aspects of the adopted method: the LCBB technique combined with empirical pseudopotentials, as well as space symmetry and the tetragonal Brillouin zone of the superlattice. In Sec. III we present the results for GaAs/AlAs and GaAs/vacuum superlattices. These are divided into three parts: electronic levels (with the added complication of surface states in the GaAs/vacuum system), optical properties via the real and imaginary parts of the dielectric function, and birefringence. Section IV contains a discussion of the present findings also in view of extensions of this work.

## II method of calculation

We consider (GaAs)$`{}_{n}{}^{}/`$(AlAs)n and (GaAs)$`{}_{n}{}^{}/`$(vacuum)n superlattices grown along a (001) crystallographic surface and with period $`d=na`$ with $`n`$ ranging form 4 to 20. The ideal structure for a lattice-matched system with abrupt interfaces is a simple tetragonal Bravais lattice, with a supercell defined by the basis vectors $`(1,1,0)a/2`$, $`(1,1,0)a/2`$, $`(0,0,1)na`$, where $`a`$ is the bulk lattice constant. The reciprocal lattice is also simple tetragonal, with basis vectors $`(1,1,0)(2\pi )/a`$, $`(1,1,0)(2\pi )/a`$ and $`(0,0,1)(2\pi )/(na)`$. The first Brillouin zone is shown in Fig. 1. Superlattice high symmetry points are distinguished from their bulk counterparts by putting a bar over the symbol. An additional symmetry point $`\overline{L}`$ is defined as follows: $`\overline{L}=\overline{X}`$ if $`n`$ is even, $`\overline{L}=\overline{R}`$ if $`n`$ is odd. The most important zinc-blende $`𝐤`$ points are folded onto superlattice points as follows:

$`\mathrm{\Gamma },\left\{{\displaystyle \frac{j}{n}}X^z\right\}_{j=n+1,n}\overline{\mathrm{\Gamma }},`$ (1)
$`X^y,\left\{{\displaystyle \frac{j}{n}}X^z\right\}_{j=n+1,n}\overline{M},`$ (2)
$`L_{111},\left\{{\displaystyle \frac{j}{n}}X^z\right\}_{j=n+1,n}\overline{L}.`$ (3)
In the case of a common anion structure like (GaAs)$`{}_{n}{}^{}/`$(AlAs)n the point group is $`D_{2d}`$, otherwise it is $`C_{2v}`$: the latter is the case of (GaAs)$`{}_{n}{}^{}/`$(vacuum)n superlattices.

In order to study large scale systems, we adopt a LCBB method : superlattice electronic wave functions are expressed as linear combinations over band indices $`n_b`$ and wave vectors $`𝐤`$ of full-zone Bloch eigenstates of the constituent bulk materials. Because of the requirement of periodicity, the superlattice potential mixes only bulk states labelled by $`𝐤`$ vectors which differ by a superlattice reciprocal lattice vector $`𝐆_{SL}`$: the number of coupled states is hence always equal to $`2n`$, because exactly $`2n`$ $`𝐆_{SL}`$ are contained in the fcc Brillouin zone. The maximum dimension of the basis set is then given by $`2n`$ multiplied by the number of selected bulk bands indices. In the case of a GaAs/vacuum superlattice we decide to include the 4 valence bands and the 4 lowest conduction bands in the basis set. In the case of a GaAs/AlAs superlattice the roughest selection is to take both GaAs and AlAs bulk states at each mixed $`𝐤`$ and $`n_b`$, orthonormalizing at the end the basis set obtained. But, as GaAs and AlAs band structures are very similar except for the lowest conduction band (see Fig. 2 and details of calculation below), we have verified that it is enough to include only GaAs states for $`n_b`$ from 1 to 8 together with the 5th band of AlAs (i.e., the lowest conduction band). The resulting set must be orthonormalized. It can easily be seen that the final dimension of the basis is always small ($`40\times 9`$ for the largest supercell). A convergence test is presented at the beginning of Sec. III.

Unlike tight-binding or standard plane wave expansions, the LCBB method allows the intuitive pre-selection of physically important states to be included in the basis set. By contrast with the $`𝐤𝐩`$ approach, off-$`\mathrm{\Gamma }`$ states $`u_{n,𝐤0}`$ are directly considered, permitting a correct treatment of $`\mathrm{\Gamma }`$-$`X`$ coupling and of all confinement-induced couplings within the Brillouin zone, without the need for a large basis of $`𝐤=0`$ bulk states. The formalism applied here is strain-free, believing that the small lattice mismatch ($`0.15\%`$) justifies a description of the geometrical structure as unrelaxed, with a lattice constant of 5.655 Å averaged over the constituent materials. All trends in the superlattice states obtained by LCBB method were shown to be reproduced , with a surprising accuracy (10-20 meV) and a small computational effort, down to the monolayer superlattice and up to large periods.

A local empirical pseudopotential approach is chosen to perform the band structure calculations, both for the heterostructures and the constituent compounds. Since the adopted pseudopotentials are designed for a kinetic-energy cutoff of 5 Ry,  bulk eigenfunctions are expanded on a basis set made of about 60 plane-waves at each $`𝐤`$ point. In Fig. 2 we show the band structures of GaAs and AlAs calculated with these pseudopotentials.

The potential term in the one-particle Hamiltonian is built as a superposition of screened, spherical atomic pseudopotentials $`v_\alpha `$:

$$H=\frac{\mathrm{}^2^2}{2m}+\underset{\alpha }{}\underset{𝐑DL}{}v_\alpha \left(𝐫𝐑𝐝_\alpha \right)W_\alpha \left(𝐑\right),$$
(4)
where $`𝐑`$ is a fcc direct lattice (DL) vector and $`𝐝_\alpha `$ the displacement of the atom of type $`\alpha `$ in the bulk primitive cell. The weight function $`W_\alpha \left(𝐑\right)`$ selects the atom basis which lies on each lattice site, describing the geometrical details and the symmetry of the structure: in the vacuum layers its value is zero. The Hamiltonian matrix elements on the bulk basis set depend on the Fourier transform of the pseudopotentials $`v_\alpha \left(𝐫\right)`$; details on the LCBB method can be found in Refs. . We use the continuous-space functions $`v_\alpha \left(𝐤\right)`$ proposed by Mäder and Zunger . In Ref.  the empirical parameters are adjusted in order to fit both the measured electronic properties of bulk GaAs and AlAs and some local density approximation (LDA) results for superlattices. It has been verified that the wave functions of bulk and superlattices systems calculated with these pseudopotentials are close to those obtained in rigorous first principles LDA calculations . The As potential depends on the type of nearest neighbors (Ga or Al), thereby describing the local-environment dependence of the atomic potential, by considering the local electronic charge. These pseudopotentials are adjusted to reproduce the experimental GaAs/AlAs valence-band offset (0.50 eV). Bulk and superlattice energy levels are provided in the same absolute energy scale, thus superlattice and bulk eigenvalues can be compared directly. The inclusion of non-local terms is needed to achieve a better description of high energy states, nevertheless we have verified that almost only transitions to the levels originated by the two lowest conduction bands are responsible for the structures in the optical spectra below 6 eV, therefore non-local terms can be neglected for our purposes. At this stage we have also decided to neglect spin-orbit interaction, even if in Ref.  it is suggested how to include it. To preserve a correct description of interfaces in GaAs/AlAs superlattices, an As atom bound to two Al and two Ga atoms has been attributed a symmetrized pseudopotential which is the average of the As pseudopotential functions in GaAs and AlAs environments. In GaAs/vacuum superlattices, the dangling bonds at the interfaces are responsible for the appearance of surface states, lying in the forbidden energy gap. The sizeable metallic contribution to low energy transitions is an artifact of the calculation (in a real system dangling bonds would be saturated by the microscopic nature of the interface) and must be minimized by excluding surface states from initial and final states in optical transitions.

Starting from the one-electron band structure, the complex dielectric function $`ϵ(\omega )=ϵ_1+iϵ_2`$ is evaluated in a straightforward way by means of semiclassical theory of interband transitions. Tetragonal Brillouin zone integrations are performed using Fourier quadrature with 1056 Chadi and Cohen special points in the irreducible wedge. An empirical gaussian broadening of 0.1 eV has been introduced to obtain smoothed curves. Bulk spectra have been preliminarly calculated integrating over both a fcc Brillouin zone and the corresponding folded tetragonal Brillouin zone, verifying the exact equivalence of the two results.

In Fig. 3 we show the calculated real and imaginary parts of dielectric functions for bulk GaAs and AlAs crystals. Agreement with the experimental positions of the peaks is within a few tenths of an eV: we underline that the empirical approach is free of the band gap problem. The height of the peaks, especially $`E_1`$, cannot be correctly estimated without the inclusion of the excitonic contributions and the local field effects.

## III results

### A Electronic levels

After calculating the single-particle eigenstates of both bulk systems in the whole Brillouin zone, in order to extract the bulk states basis on which to construct the superlattice Hamiltonian, we applied the method described in section II to obtain the single-particle band structures of (001) (GaAs)n/(AlAs)n and (GaAs)n/(vacuum)n superlattices. The period $`d=na`$ has been varied from $`4a`$ to $`20a`$.

When a sufficiently large number of bulk states is used as a basis set for the LCBB method, the results must converge to those obtained with a direct diagonalization of the Hamiltonian for the corresponding number of plane waves. A comparison of LCBB results with the conventional supercell approach was presented in Ref. . Here we perform a convergence test, which consists in calculating the energy levels with four different bulk basis sets of increasing size. Selected results are shown in Tab. I for (GaAs)10/(AlAs)10 and (GaAs)6/(AlAs)6 superlattices. As far as valence states are concerned, dependence of the energy levels on the basis set is below 10-3 eV; for the lowest conduction band levels the dependence on the basis set is generally below 0.05 eV, and falls below 10-2 eV when the 5th band of AlAs is included in the basis. The results of Tab.I justify the use of basis 3), namely $`n_b=1`$ to 8 for GaAs and $`n_b=5`$ for AlAs, as stated in Sec. II.

In Figs. 4 and 5 we show the superlattice energy bands for $`n=10`$: the electron energy levels are plotted along the highest symmetry lines in the tetragonal Brillouin zone (see Fig. 1). Since $`2n`$ $`𝐤`$ points in the fcc Brillouin zone are always folded onto the same $`𝐤`$ point in the smaller tetragonal Brillouin zone, the number of occupied superlattice bands is $`2n`$ times the number of bulk bands for GaAs/AlAs, $`n`$ times the number of bulk bands for GaAs/vacuum superlattices. The dispersion along the $`\overline{\mathrm{\Gamma }}\overline{M}`$ direction is similar to the dispersion along the $`\mathrm{\Gamma }X`$ direction in the bulk, while the other two directions $`\overline{\mathrm{\Gamma }}\overline{R}`$ and $`\overline{\mathrm{\Gamma }}\overline{X}`$ have no counterpart in the band structures of Fig. 2. In GaAs/AlAs, the dispersion along the growth direction $`\overline{\mathrm{\Gamma }}`$-$`\overline{Z}`$ is much smaller than in the other directions, as expected for superlattice minibands; in GaAs/vacuum the bands along $`\overline{\mathrm{\Gamma }}`$-$`\overline{Z}`$ are flat as tunneling through the vacuum has a negligible effect.

The main differences in the superlattice band structures compared to the bulk can be interpreted in terms of zone folding and quantum confinement effects; it is also interesting to compare the band structures of the two superlattices. Superlattice gaps are larger than bulk gaps: in particular GaAs/vacuum gaps are larger than GaAs/AlAs ones, as a result of a stronger confinement; moreover superlattice band gap widths increase as the superlattice period decreases. The lowering in the crystal symmetry is responsible for the removal of level degeneracies: as an example in the GaAs/AlAs $`D_{2d}`$ superlattice the threefold degenerate valence states at $`\mathrm{\Gamma }`$ (spin-orbit is neglected) are split in a twofold-degenerate and a non-degenerate state, while in the GaAs/vacuum $`C_{2v}`$ superlattices the degeneracy is completely removed.

In GaAs/vacuum bands we clearly see the appearance of states lying in the forbidden energy gaps. The lowest one lies in the gap from -10 to -6 eV, while two other ones lie in the optical gap from 0 to about 2 eV. A fourth state can be recognized at -5 eV around the $`\overline{M}`$ point, while in other regions of the Brillouin zone it resonates with the energy bands. Indeed, four surface states or resonances are expected from the presence of two dangling bonds at the two interfaces of each GaAs layers. We can identify the surface states by studying the behavior of the probability $`\left|\psi \right|^2`$ to find an electron along the growth direction $`z`$, averaged over the in-plane $`x,y`$ coordinates. Taking as an example the conduction miniband states at $`\mathrm{\Gamma }`$, where the potential profile is characterized by 0.5 eV deep wells in GaAs layers, we observe (see Fig 6) that an electron in a surface state ($`j=39`$ in the exemplified case) has a high probability to be localized on the surface and a decaying probability to enter the GaAs layer; on the other hand an electron in a bulk state ($`j=36`$ in the figure) has an oscillating probability to be found in the GaAs layers. Both states are obviously evanescent in vacuum. From the position of the uppermost occupied band ($`j=40`$) it follows that GaAs/vacuum superlattices have a metallic behavior: this is an artifact of the calculations, as our aim is to simulate insulating multilayers made of GaAs and a wide-gap oxide. We get rid of the problem by excluding surface states as initial or final states in interband transitions. This simulates the formation of interface states or defects in a GaAs/oxide superlattice, which would saturate the dangling bonds. The surface resonance cannot be easily eliminated, but it produces small effects on the spectra, since it lies deep in the valence band.

### B Optical spectra

The calculated imaginary part of the dielectric function $`ϵ_2\left(\omega \right)`$ for both GaAs/AlAs and GaAs/vacuum systems are shown in Fig. 7 for different superlattice periods $`n`$. Here we average over the three orthogonal polarization directions to obtain a scalar dielectric function. The electronic bands of GaAs and AlAs are similar and therefore the two optical spectra present the same features, namely $`E_1`$ and $`E_2`$ peaks (see Fig. 3). Superlattice spectra show also these structures, which can be compared directly to bulk spectra: in fact, even if in a superlattice selection rules allow more transitions as a consequence of zone-folding, the tetragonal Brillouin zone is smaller and, at last, all transitions which contribute to superlattice peaks have their equivalent counterparts in the bulk Brillouin zone. As a general remark, the $`E_1`$ transition is found to blue shift and to split into two peaks for decreasing superlattice period; the confinement-induced shift is larger for the GaAs/vacuum system. On the other hand the $`E_2`$ transition is split for large-period GaAs/AlAs superlattices, where the electronic states are confined in the two bulk layers leading to a superposition of the two bulk spectra; the two peaks merge into a single one for small period. A single $`E_2`$ peak with a small blue shift is found for GaAs/vacuum superlattices.

In Fig. 8 the peak energies are plotted as a function of the superlattice period $`n`$. First we comment on the behavior of $`E_1`$: in zinc-blende crystals it comes from transitions along the $`\mathrm{\Lambda }`$ line, in a region where bulk bands are almost parallel. When the system is confined in the  direction, it is not intuitive to describe the consequences of folding of $`111`$ directions. The calculated spectra show that along the folded $`\mathrm{\Lambda }`$ line transitions subdivide in two main groups and lead to a splitting of the $`E_1`$ peak in the absorption curves. The two peaks have different oscillator strengths and, except for an intermediate period length, the lowest energy one becomes much stronger and covers the other one. Both peaks undergo confinement effects and are moved towards higher energies in comparison with their bulk position: confinement and the consequent shifts are stronger at smaller well widths. A splitting of the $`E_1`$ transition with a blue shift of both peaks was indeed observed in GaAs/AlAs superlattices . In the present calculation this is attributed to a splitting of the bulk valence band at the $`L`$ point and along the $`\mathrm{\Lambda }`$ line, as indicated by the band energies. The results of Figs. 7 and 8 show also that $`E_1`$ peak displacements are more relevant in GaAs/vacuum superlattices, where quantum confinement effects are stronger due to the vacuum barrier.

The behavior of the $`E_2`$ peak is substantially different: its main contribution comes from transitions in a region close to the special point $`𝐤=\frac{2\pi }{a}(\frac{3}{4},\frac{1}{4},\frac{1}{4})`$. At this point the alignment of both valence and conduction GaAs and AlAs bands is almost flat and the electronic wave functions are completely delocalized all over the heterostructure. This explains why $`E_2`$ peak in GaAs/AlAs superlattices is at an intermediate energy between bulk GaAs and AlAs $`E_2`$ peak positions and does not shift when the superlattice period $`n`$ decreases. Our calculated peak positions are in good agreement with experimental data, in particular a splitting of $`E_2`$ is reported in Ref. . In GaAs/vacuum superlattices the situation changes: electrons near the special point are confined in GaAs layers and the superlattice $`E_2`$ peak has a weak blue shift at small superlattice periods $`n`$, going back to the bulk GaAs $`E_2`$ energy when $`n`$ grows. A single peak obviously arises in this case since there is no AlAs contribution.

At last, we present in Fig. 9 some curves for the real part of dielectric function $`ϵ_1`$ for GaAs/AlAs heterostructures. We observe that the average, or Penn gap (defined as the energy at which $`ϵ_1`$ goes through zero) does not depend on the superlattice period. This proves that the center of gravity of valence and conduction bands is preserved, as suggested in Ref. : this follows from compensating effects of a blue shift at the bottom of the band (positive curvature) and a red shift at the top of the band (negative curvature).

### C Birefringence and absorption anisotropy

In (GaAs)$`{}_{n}{}^{}/`$(AlAs)n (001) superlattices the $`T_d`$ point group of the zinc-blende structure is replaced by the $`D_{2d}`$ symmetry group. Cubic crystals present isotropic optical properties, while in a superlattice the reduction in symmetry leads to optical anisotropy in the real part of the dielectric constant (birefringence) and in the imaginary part (absorption anisotropy, or dicroism). The system is uniaxial, with the optical axis directed along the growth direction $`z`$, thus the dielectric tensor has the form:

$$ϵ_{ij}\left(\omega \right)=ϵ_{ii}\left(\omega \right)\delta _{ij},$$
(5)
where $`ϵ_{xx}=ϵ_{yy}=ϵ_{}`$ and $`ϵ_{zz}=ϵ_{}`$. The macroscopic dielectric tensor including local-field effects should be found by the procedure of inverting a matrix $`ϵ(𝐆,𝐆^{})`$ with off-diagonal elements depending on the reciprocal lattice vectors $`𝐆`$. In bulk semiconductors the off-diagonal terms have a small effect on optical properties, in superlattices however they are expected to give a sizeable contribution and to depend on the superlattice period. Nevertheless, at this stage we do not include local field effects in our calculation: we directly take into account only the effects of electronic confinement and band folding on optical transitions. Comparison with birefringence data reported in Ref.  should allow to determine if one of the two contributions to anisotropy is dominant.

In Fig. 10 we present the frequency dispersion of $`ϵ_{}`$ and $`ϵ_{}`$, both for real and imaginary parts: the birefringence is dispersionless up to energies close to the direct gap, while at higher energies it presents resonant contributions. We see as expected that folding and confinement can have a greater influence on the resonant part of the birefringence: indeed, transitions from valence subbands couple differently with $`xy`$ or $`z`$ polarized electric fields. Note that the interband absorption edge is higher in energy for $`z`$-polarized light: this is in agreement with well known quantum well and superlattice physics, in which the lowest transition is a heavy hole one and is forbidden for light polarized along $`z`$. Once again the effect is greater when confinement is stronger (small superlattice period). There is a dispersionless contribution to birefringence at low frequencies of the order of $`10^310^2`$ that cannot be distinguished in Fig. 10. As proposed in Ref., we decouple this low energy background birefringence, describing $`\mathrm{\Delta }n\left(\omega \right)=(ϵ_{})^{1/2}(ϵ_{})^{1/2}`$ in terms of a fitting function

$$\mathrm{\Delta }n\left(\omega \right)=\mathrm{\Delta }n_{bg}\mathrm{\Delta }n_{gap}\mathrm{ln}\left(1\left(\frac{\omega }{\omega _g}\right)^2\right),$$
(6)
where $`\mathrm{\Delta }n_{bg}`$ is the background contribution we want to isolate, the second term refers to the resonant contribution and $`\omega _g`$ is the gap frequency. In Ref.  the three parameters $`\mathrm{\Delta }n_{bg}`$, $`\mathrm{\Delta }n_{gap}`$ and $`\omega _g`$ are extracted by fitting with expression (6) the experimental data. We also fit our calculated $`\mathrm{\Delta }n\left(\omega \right)`$ curves by means of expression (6). In Fig. 11 we display the fit parameters as a function of the well width: the graphs can be easily compared with the analogous experimental curves presented in Ref. . The gap frequencies we extract by the fit agree both with directly calculated gaps (barely visible in Fig.7) and with the measured ones. $`\mathrm{\Delta }n_{gap}`$ shows an increase of the resonance for small periods: the theoretical curve reproduces the trend of the experimental curve, although the calculated values are smaller. The sudden decrease of the measured background birefringence $`\mathrm{\Delta }n_{bg}`$ below 40 Å, on the other hand, is completely missing in our results. Moreover the calculated magnitude of this term above 40 Å is remarkably underestimated. The fact suggests that folding effects give only a minor contribution, while the origin of the behavior of $`\mathrm{\Delta }n_{bg}`$ must be attributed to local field effects, as already suggested in Ref.. Similar considerations can be made for the GaAs/vacuum system.

The magnitude of the background birefringence related to local field effects can be easily estimated in the case of long wavelength of incident radiation and not too small superlattice periods $`n`$. If boundaries are assumed abrupt and the constituent materials are supposed to conserve their bulk dielectric functions up to the interfaces, we can apply approximate expressions for $`ϵ_{}`$ and $`ϵ_{}`$ in terms of bulk constituent scalar dielectric functions, $`ϵ_1`$ and $`ϵ_2`$ :

$$ϵ_{}\left(\omega \right)=\frac{1}{l_1+l_2}\left(ϵ_1\left(\omega \right)l_1+ϵ_2\left(\omega \right)l_2\right),$$
(7)
$$ϵ_{}^1\left(\omega \right)=\frac{1}{l_1+l_2}\left(\frac{l_1}{ϵ_1\left(\omega \right)}+\frac{l_2}{ϵ_2\left(\omega \right)}\right),$$
(8)
where $`l_1`$, $`l_2`$ are the layer thicknesses of the two different materials. Using our calculated values of bulk static dielectric constants in expressions (7) and (8) we find a rough estimate $`\mathrm{\Delta }n0.03`$ for the local field contribution to birefringence. This value is much larger than the calculated values in Fig. 11, for all superlattice periods $`n`$, and it is of the same order of magnitude as the the experimental results at intermediate $`n`$. Only for small periods $`n`$, when relations (7) and (8) do not hold, the local field correction should become small. Precise calculations of the optical properties including local-field effects are obviously required to clarify this point.

## IV Summary and discussion

The energy bands and optical constants of (001)-oriented (GaAs)n/(AlAs)n and (GaAs)n/(vacuum)n superlattices with $`n`$ from 4 to 20 have been calculated by the LCBB method introduced in Ref. . This approach, in which the electronic states of the superlattice are expanded in the basis of bulk states calculated by empirical pseudopotentials, is found to be adequate and practical for superlattices with small to intermediate period; it is particularly useful for calculating how the optical spectra of the bulk materials are modified upon confinement.

Quantum-confined induced shifts of the critical point energies are calculated for both kinds of superlattices and are found to be larger for the GaAs/vacuum system, where coupling between different GaAs layers is only due to quantum-mechanical tunneling and has a negligible effect. For both GaAs/AlAs and GaAs/vacuum superlattices, the $`E_1`$ peak in the absorption spectrum splits into two peaks with different blue shifts for decreasing superlattice period. This result agrees with the observations of Ref.  on GaAs/AlAs superlattices, and is attributed to a symmetry splitting of the valence bands at the $`L`$ point. The blue shifts are again larger for the GaAs/vacuum system. The $`E_2`$ transition instead is found to be split for large-period GaAs/AlAs superlattices, where the electronic states of the bulk are confined in each layer and the absorption spectrum is the superposition of the two bulk ones; the energy of the $`E_2`$ peak depends weakly on the superlattice period. The average or Penn gap, defined as the first zero of the real part of the dielectric constant, does not depend on superlattice period, confirming the expectation that a blue shift at the lower absorption edges is compensated by red shifts in the upper parts of the absorption spectrum. The band contribution to linear birefringence of GaAs/AlAs superlattices is calculated and compared with recent experimental results of Ref. . The zero-frequency birefringence is found to be much smaller than the experimental results: the observed static birefringence is attributed to local-field effects as already suggested. The frequency-dependent part of the birefringence arising from band folding and quantum confinement increases with decreasing superlattice period as found in the experiment, although the calculated values are smaller.

The present work can be extended in several directions. Within the LCBB scheme relying on empirical pseudopotentials, a more precise calculation of the optical properties requires the inclusion of spin-orbit interaction and of local-field effects: the latter are particularly important to account for birefringence of the superlattice. A complete description of the $`E_1`$ peak requires the inclusion of excitonic effects, which account for half of the oscillator strength of the transition in the bulk. For superlattices with very short period, the expansion over bulk states becomes unreliable (unless using a very large basis) and an ab-initio approach is required: it would be interesting to compare the results of ab-initio and LCBB calculations for superlattices with a period $`n`$ from 4 to 8, say, where ab-initio methods are feasible and the LCBB approach is still meaningful.

## Acknowledgements

The authors are grateful to M. Cardona, R. Del Sole, A. Stella and P. Tognini for several helpful suggestions and comments and to L. Reining and N. Vast for a critical reading of the manuscript.


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# Proton Cyclotron Features in Thermal Spectra of Ultra-magnetized Neutron Stars

## 1. Introduction

Over the last few years increasing observational evidence has gathered in favor of the existence of ultra-magnetized neutron stars (NSs) with surface field $`B10^{14}`$ G. The existence of these magnetars was first proposed nearly 10 years ago by Thompson & Duncan (td93:1993 (1993)) who showed that, during the core collapse, convective motions can strongly amplify the seed magnetic field.

Magnetars are unique among compact stars, in that their luminosity should be provided by the dissipation of magnetic energy. Like conventional radio-pulsars, however, they will also lose rotational energy according to the magnetic dipole formula. Owing to their high magnetic field, magnetars are expected to spin down at a high rate, $`\dot{P}10^{11}(B/10^{14}\mathrm{G})^2/P`$ ss<sup>-1</sup>. It was the detection of pulsations with a secular spin-down in this range in two soft $`\gamma `$-repeaters (SGRs; Kouveliotou et al. ketal98:1998 (1998); ketal99:1999 (1999)) that for the first time suggested the association of these sources with ultra-magnetized NSs. Besides their bursting activity, SGRs show also persistent X-ray emission with luminosities $`L10^{34}10^{36}\mathrm{erg}\mathrm{s}^1`$. X-ray spectra are usually power-law like, but in one case (SGR 1900+14) clear evidence was found for a thermal spectral component at $`kT0.5`$ keV (Woods et al. woo99:1999 (1999)). This is believed to originate from the NS surface radiating away the dissipated magnetic energy (see e.g. Thompson th00:2000 (2000) for a recent review).

Magnetars have been also invoked to explain the characteristics of another enigmatic class of Galactic sources, the so-called anomalous X-ray pulsars (AXPs). These pulsars share properties that are much at variance with those of canonical X-ray pulsators (Mereghetti & Stella meste95:1995 (1995)). Among these are: i) a narrow interval of pulse periods (6–12 s); ii) very soft X-ray spectra, often with a blackbody-like component at $`kT0.4`$–0.6 keV; iii) relatively low X-ray luminosities ($`10^{35}\mathrm{erg}\mathrm{s}^1`$); iv) spin-down trends at relatively large and stable rates ($`0.630\times 10^{12}\mathrm{s}\mathrm{s}^1`$); v) absence of massive companion stars and vi) association with supernova remnants (see e.g. Mereghetti 2000 for a review).

Though it is now widely recognized that AXPs are rotating NSs, two different mechanisms for powering their X-ray emission have been discussed: accretion (from a very low mass companion, fall back or a fossil disk, Van Paradijs, Taam, & Van den Heuvel vp:1995 (1995); Chatterjee, Hernquist, & Narayan ch:2000 (2000)) and magnetic energy dissipation in ultra-magnetized, isolated NSs. If AXPs are young, hot NSs giving off thermal radiation, magnetic field decay should provide crustal heating for a long enough time. Possible decay scenarios have been analyzed by Colpi, Geppert & Page (cpd00:2000 (2000)) and led to the conclusion that AXPs are $`10^4`$ yr old with a present $`B`$-field of $`10^{14}`$ G. The latter figure is in the range of that inferred from SGRs spin-down rates. The many similarities between AXPs and SGRs strengthen the idea that the two classes of sources are powered by the same mechanism, i.e. magnetic field dissipation (e.g. Thompson th00:2000 (2000)).

The transfer of radiation in strongly magnetized atmospheres has been widely investigated in connection with X-ray emission from cooling and accreting neutron stars (see e.g. Shibanov et al. sh92:1992 (1992); Rajagopal, & Romani rr96:1996 (1996); Pavlov et al. pztn96:1996 (1996); Zane, Turolla & Treves ztt00:2000 (2000), herafter ZTT). Up to now, however, little attention was given to emission from ultra-magnetized neutron stars with surface fields $`10^{13}`$ G. Detailed transfer calculations to assess the emergent spectrum from atmospheres around ultra-magnetized NSs are therefore needed. Model fits to the X-ray spectra of AXPs and SGRs indicate the presence of a power-law, high-energy component. In addition to this, thermal emission has been detected in all AXPs but one, and in SGR 1900+14 (see Mereghetti me00:2000 (2000) and references therein).

In this paper we present numerical models of thermal emission from NSs for a range of luminosity, $`L10^{34}10^{36}\mathrm{erg}\mathrm{s}^1`$, and magnetic field, $`B10^{14}10^{15}`$ G, which are thought typical of SGRs and AXPs. Emergent spectra, computed solving the full (angle and energy dependent) transfer equations, are nearly Planckian, have negligible hardening, and exhibit a strong absorption feature at the proton cyclotron resonance, $`E_{c,p}0.63y_G(B/10^{14}\mathrm{G})`$ keV, where $`y_G=\sqrt{12GM/c^2R}`$ is the gravitational redshift factor ($`M`$ and $`R`$ are the star mass and radius, respectively). The predicted equivalent width of the proton cyclotron features (PCFs) is in the range $`0.03`$–1 keV and the relative width $`FWZI/E_{c,p}0.7`$ (here $`FWZI`$ is the full width at zero intensity). The detection of PCFs is definitely within the range of Chandra spectrometers. Their actual observation in the X-ray spectra of SGRs and/or AXPs would provide a direct measurement of the surface magnetic field and a remarkable confirmation of the magnetar model.

## 2. Model Atmospheres

In this paper we follow closely the approach presented in ZTT, to which we refer for details. In particular we consider a magnetized, non-degenerate, pure hydrogen plasma in thermal equilibrium at temperature $`T`$ in which the dominant radiative processes are free-free emission/absorption and Thomson scattering; non-conservative scattering has negligible effect on the transfer of radiation but becomes important in the energy balance of the outer layers (see below). We approximate the atmosphere as a plane-parallel slab with the magnetic field $`𝐁`$ parallel to the normal $`𝐧`$ (the $`z`$-axis). This is reasonable for magnetized accretors, but it becomes questionable in treating emission from the entire star surface, as in the case of cooling neutron stars. The effects induced on the emerging spectrum by including surface elements away from the magnetic poles are therefore discussed in section 3. Although we are mainly interested in thermal emission from magnetars, ultra-magnetized NSs might also accrete the interstellar medium, as recently suggested by Rutledge (rut01:2001 (2001)). In the light of this, and for the sake of completeness, we consider here both the case of accreting and cooling atmospheres.

For photon frequencies in the range $`\omega _p<\omega <\omega _{c,e}`$, where $`\omega _p`$ and $`\omega _{c,e}=eB/m_ec`$ are the plasma and the electron cyclotron frequency respectively, the semi-transverse approximation can be used and the transfer of radiation through the magneto-active medium is described in terms of the two normal modes (ZTT and references therein). Atmospheric models are constructed by solving the transfer equations for the normal modes coupled to the hydrostatic equilibrium and the energy equation. Since the luminosity $`L`$ is well below the Eddington limit, the hydrostatic balance gives immediately the density as a function of the scattering depth $`\tau =_{\mathrm{}}^z\kappa _{es}\rho 𝑑z`$

$$\rho =\frac{GMm_p}{2y_G^2R^2\kappa _{es}}\frac{\tau }{kT(\tau )}$$
(1)
(here $`\kappa _{es}=0.4\mathrm{cm}^2\mathrm{g}^1`$ is the electron scattering opacity for an unmagnetized medium; see ZTT). The energy balance simply states that the net radiative cooling must equate the energy $`W_H`$ released in the atmosphere by non-radiative processes, like the bombardment of impinging ions; for cooling atmospheres $`W_H=0`$. Including Compton heating/cooling the energy equation becomes

$$k_P\frac{aT^4}{2}\underset{i=1}{\overset{2}{}}k_{am}^{(i)}U^{(i)}+\left(\mathrm{\Gamma }\mathrm{\Lambda }\right)_C=\frac{W_H}{c\kappa _{es}}$$
(2)
where $`U^{(i)}`$ is the radiation energy density of mode $`i`$, $`k_P`$, $`k_{am}^{(i)}`$ are defined in strict analogy with the Planck and absorption mean opacities in the unmagnetized case and $`(\mathrm{\Gamma }\mathrm{\Lambda })_C`$ is the Compton heating/cooling rate in a magnetized plasma (see again ZTT).

## 3. Results

Following the method outlined in the previous section, several model atmospheres have been computed for different values of the magnetic field strength and luminosity. As expected (see ZTT; Treves et al. treves00:2000 (2000)), cooling and accreting atmospheres turn out to produce essentially the same spectrum at X-ray energies, so we do not make further distinction between them. It should be kept in mind, however, that a cooling model characterized by a luminosity $`L`$ is equivalent to an accreting one with luminosity $`f_AL<L`$, where $`f_A`$ is the fraction of the emitting area. All models have been calculated for $`M=1M_{}`$, $`R=9`$ km and are labeled by the value of the luminosity measured by an observer at infinity, assuming emission from the entire surface (i.e. $`f_A=1`$). We have explored the ranges $`10^{13}\mathrm{G}B10^{15}\mathrm{G}`$ and $`10^{34}\mathrm{erg}\mathrm{s}^1L10^{36}\mathrm{erg}\mathrm{s}^1`$ which are believed typical of magnetars. The main parameters of the computed models are summarized in table 1 and emerging spectra are shown in figure 1. In all cases, with the exception of model A4, the spectra are nearly Planckian in shape and show a small hardening with respect to the blackbody at the star effective temperature $`T_{eff}`$. As it was found in previous investigations (e.g. Shibanov et al. sh92:1992 (1992); ZTT), the spectral hardening decreases with increasing field strength and almost vanishes for $`B10^{14}`$ G. The most prominent spectral signature is the absorption feature at the proton cyclotron resonance $`E_{c,p}0.63y_G(B/10^{14}\mathrm{G})`$ keV which falls in the soft-medium X-rays for $`B10^{14}`$$`10^{15}`$ G; the electron cyclotron line is at $`1.2(B/10^{14}\mathrm{G})`$ MeV. The line equivalent width, $`EW`$, and the full width at zero intensity relative to the line center, $`\mathrm{\Delta }E/EFWZI/E`$, are reported in table 1. Two main effects contribute to the line profile: the intrinsic resonance in the magnetic absorption coefficients (this essentially produces Fraunhöfer lines) and mode crossing at the mode collapse points. The latter is amplified when collapse points induced by vacuum effects fall near the resonance and in the photospheric region (see also Shibanov et al. sh92:1992 (1992)). The large modification in the continuum in model A4, for instance, is partially due to mode-crossing which, for these values of the parameters, occurs close to the Wien peak.

As discussed earlier, the assumption of a constant magnetic field breaks down when emission comes from the entire star surface. Even for a simple dipolar field, $`𝐁`$ changes in both magnitude and direction along the surface and this will produce a broadening of the PCF. Moreover, large $`B`$-fields introduce a meridional temperature variation that makes the emergent spectrum dependent of the viewing angle. A thorough modeling would require a genuine two-dimensional transfer calculation, which is still beyond the capabilities of present numerical codes. However, an estimate of the expected broadening can be obtained with a simple, approximated computation. To do this, we assume a relativistic magnetic dipole in the Schwarzschild space-time, aligned with the rotational axis (see e.g. Pavlov & Zavlin pz00:2000 (2000))

$$B=\frac{B_p}{2}\left[\left(4f^2\right)\mathrm{cos}^2\chi +f^2\right]^{1/2}$$
(3)
where $`B_p`$ is the field strength at the magnetic pole ($`\chi =0`$) and $`f1.1`$ accounts for gravitational effects. The surface temperature profile is taken from Possenti, Mereghetti & Colpi (pmc96:1996 (1996))

$$T=T_{eff}\left\{\frac{K+\left(4K\right)\mathrm{cos}^2\chi }{\left[10.47\left(1K\right)\right]\left(1+3\mathrm{cos}^2\chi \right)}\right\}^{1/4}$$
(4)
where $`K`$ is the ratio of the coefficients of thermal conductivity orthogonal and parallel to the field. The exact value of $`K`$ is not very important: for $`B10^{13}`$ G it is $`K10^4`$, and beyond this value the temperature profile depends weakly on $`K`$. The flux emitted by the surface element at co-latitude $`\chi `$ is evaluated assuming thermal diffusion for both modes

$$dF_\nu =2\pi \underset{i=1}{\overset{2}{}}\frac{D^{(i)}}{2}\frac{dB_\nu [T(\chi )]}{d\tau }\mathrm{sin}\chi d\chi $$
(5)
where $`B_\nu `$ is the blackbody function. The diffusion coefficients $`D^{(i)}`$ are obtained by angle-averaging the reciprocal of the total opacity over all photon directions (see Shibanov et al. sh92:1992 (1992)). They depend on $`\mu _B=𝐧𝐁/B`$; here $`𝐧=𝐫/r`$ is the “local” normal to the surface. The total flux is then computed by integrating equation (5) over the entire star surface, with the aid of expression

$$\mu _B^2=\frac{1}{4f^2}\left[4\frac{4f^2}{\left(4f^2\right)\mathrm{cos}^2\chi +f^2}\right]$$
(6)
which relates $`\mu _B`$ to $`\chi `$ (see again Pavlov & Zavlin pz00:2000 (2000)).

Line parameters derived from the previous calculation are reported in table 2 for different values of the luminosity and of the polar $`B`$-field; diffusion-limit spectra, as seen at the top of the NS atmosphere, are shown in figures 2-4. For $`B_p=10^{15}`$ G the PCF falls in the Wien tail and it is spread over a few keVs. To allow a direct comparison with the case of a magnetic field parallel to the surface normal, we have repeated the same calculation for a plane-parallel slab with constant $`B=B_p`$, neglecting surface temperature variations. We stress that in both cases no mode crossing effects have been accounted for, and, to be consistent with the diffusion approximation, spectra were computed at optical depth $`1`$. Clearly these approximated results may be taken only as indicative of the true shape of the PCF in emergent spectra; it is however worth noticing that the line equivalent widths derived from our simple analysis for $`𝐁||𝐧`$ are in rough agreement with those of the complete transfer calculation for the same values of $`B`$ and $`L`$. As expected, the PCF turns out to be systematically broader when emission comes from the entire star surface, typically by 10–20%. Also, the change of the field strength with the latitude produces a shift of the line centroid toward lower energies by $``$ 20–30%. Both these effects are quite independent of the values of $`B_p`$ and $`L`$ (see table 2). Complex magnetic field configurations with contributions from higher multipoles, such as those envisaged in magnetar models (Thompson th00:2000 (2000)) or in the modelling of isolated neutron stars (e.g. Geminga, Page et al. pa95:1995 (1995)), perhaps represent a situation more realistic than the dipolar field we have considered. Due to the steep effective temperature gradients expected in this case, the real properties of PCFs should be intermediate between those discussed above.

## 4. Discussion

In this paper we have modeled thermal emission from ultra-magnetized NSs, showing that the emergent continuum is almost indistinguishable from a blackbody at $`T_{eff}`$. We point out the existence of a strong absorption feature at the proton cyclotron energy; the line equivalent width is between $`30`$ eV and 1 keV and the line center is located at $`0.5`$–5 keV for field strengths $`10^{14}`$$`10^{15}`$ G, which are currently believed to be typical of SGRs and AXPs. The radiative transfer calculations presented here corroborate the original suggestion by Thompson (th00:2000 (2000)) that an emission/absorption feature at the proton cyclotron resonance should be present in the thermal spectrum of magnetars.

The natural width and the line-splitting of electron cyclotron lines were thoroughly investigated by Pavlov et al. (pbma91:1991 (1991)) by means of a rigorous QED treatment. No similar calculation is available for protons, but, in any realistic situation, $`BB_{crit,p}=m_p^2c^3/\mathrm{}e1.5\times 10^{20}`$ G, so protons are never relativistic. In this case, the natural width of the line associated with the transition between the first and the ground Landau levels is $`\mathrm{\Gamma }_1^\pm (4/3)\alpha m_pc^2(B/B_{crit,p})^2`$ (Pavlov, private communication), where $`\alpha `$ is the fine structure constant and the plus/minus sign refers to spin-up $``$ spin-up, spin-down $``$ spin-down transitions respectively. In addition to the first order cyclotron resonance Thompson (th00:2000 (2000)) also suggested the possibility to detect the spin-flip line, despite the fact that no detailed calculation has been presented. In fact, contrary to electrons, which have a small anomalous magnetic moment $`\mathrm{\Delta }\mu /\mu _0\alpha `$ (here $`\mu _0`$ is the Böhr magneton), $`\mathrm{\Delta }\mu /\mu _N2.79`$ for protons, $`\mu _N=(m_p/m_e)\mu _0`$ being the nuclear magneton. This implies that the proton spin-flip transition produces a line at $`2.79E_{c,p}`$ which is always well-separated from the fundamental resonance at $`E_{c,p}`$. Here we only note that this second line should be much weaker and is probably beyond the capabilities of the present spectrometers, because the rates for the spin-flip transitions in the non-relativistic regime should contain an additional factor $`E_{c,p}/m_pc^21`$ with respect to transitions with conserved spin projection (Pavlov, private comunication; see also Melrose & Zheleznyakov mz81:1981 (1981) for the case of electrons). On the other hand, the fact that the lowest Landau level is always non-degenerate for protons might prove decisive in discriminating between proton and electron absorption features in high-resolution spectral observations. In fact, if absorption features observed at $`0.066`$ keV are interpreted as electron cyclotron resonances, the inferred magnetic fields should be as low as $`10^910^{11}`$ G. For values in this range, the interaction with the radiation field should remove the degeneracy of the lowest Landau level, giving rise to a doublet. In the case of electrons, even if the two lines are not individually resolved (the required resolving power should be $`E_{c,e}/\mathrm{\Delta }E(0.16\alpha )^1860`$) observations with a narrow band Bragg polarimeter should show a sharp jump when scanning the feature from the blue toward the red wing (see Pavlov et al. pbma91:1991 (1991) for details).

Finally, we would like to stress that present results have been derived under a set of simplifying assumptions, on both the atmospheric properties and the line profiles. Atmospheres around young NSs are likely to be rich in metals. Unfortunately the absorption coefficients for metals in a strong magnetic field are poorly known and our assumption of a pure H composition, which is certainly inadequate, appears at present the only viable option. Metal lines may well be present in magnetars X-ray spectrum. If originating in an accreting gas or a corona they are expected to be mainly in emission and narrower, unless the circumstellar material where the line originates has a velocity large enough to produce a (Doppler-)
broadening comparable to that of the PCF. This is not obvious if the NS atmosphere itself is rich in heavy elements since energies and shapes of atomic transitions are strongly dependent on the local conditions (see Rajagopal, & Romani rr96:1996 (1996); Zavlin et al. zps96:1996 (1996)). Strongly magnetized Fe spectra presented by Rajagopal, Romani, & Miller (rrm97:1997 (1997)) show significant absorption features in the X-rays. A confusion between metal lines and PCFs is therefore possible and this issue should be carefully addressed when observed spectra are analyzed. Moreover, for a different chemical composition, lower energy cyclotron lines at the various ion resonances should also be present, since $`E_{c,i}=(Z/A)E_{c,p}`$. A firm identification of an observed feature in terms of a PCF may follow from the detection of higher harmonics (already observed in some pulsars for the electron cyclotron resonance), despite they are expected to be weaker (but see Cosumano et al. co98:1998 (1998) for a counterexample). In the normal mode approximation, higher-order harmonics of the electron cyclotron resonance can be accounted for in the Gaunt factors (see Pavlov & Panov pp76:1976 (1976); these expressions have been used here and in ZTT), but we are unaware of a similar treatment of the effective collision frequencies for the higher harmonics of the proton resonance.

Partial H ionization should also be taken into account. Although no detailed investigation on the ionization properties of hydrogen in ultra-strong fields have been carried out, the results of Potekhin, Chabrier & Shibanov (pcs99:1999 (1999)) for $`B10^{13}`$ G clearly indicate that the neutral fraction increases with the field strength. For values of density and temperature typical of the inner layers of our atmospheric models, the neutral fraction is $`0.01`$ at $`B=10^{13}`$ G and it is bounded to increase at larger $`B`$. This will reduce the number of free protons, thus making resonant absorption less effective.

Line-broadening mechanisms have not been accounted for in our present investigation, apart from the smearing of the line introduced by the dipolar variation of the $`B`$-field (see §3). The more important broadening could be due to the thermal Doppler effect, which produces a width $`\mathrm{\Delta }E_{th}E_{c,p}(kT/m_pc^2)^{1/2}10^4E_{c,p}`$ under typical conditions. As expected, Doppler-broadening is less important by far for protons with respect to electrons and $`\mathrm{\Delta }E_{th}\mathrm{\Delta }E`$ in our models (see table 2).

Up to now no positive detection of any spectral feature, both in emission and in absorption, have been reported in SGRs and AXPs (see Mereghetti me00:2000 (2000) and references therein). The only possible exception is the anomalous X-ray pulsar 1E 2259+586, for which the detection of a cyclotron feature around 5 keV has been claimed (Iwasawa, Koyama & Halpern ikh92:1992 (1992)) but never confirmed by subsequent observations (e.g. Corbett et al. co95:1995 (1995)). The discrepancy between the spin-down age and the age of the SNR in this source hints toward a higher value of the field in the past, but the large line energy would imply a present field $`10^{15}`$ G, which seems difficult to reconcile with the pulsar evolutionary track (Colpi, Geppert & Page cpd00:2000 (2000)). However, present data do not exclude the possibility that in SGRs and AXPs the magnetic field is a few $`10^{14}`$ G. If this is the case, a cyclotron feature around $`1`$ keV may well have escaped detection because these sources have never been observed with sufficient spectral resolution at low energies.

We are grateful to G.G. Pavlov for several enlightening comments on the radiative width of the proton cyclotron line and the relative importance of the proton spin-flip transition. Work partially supported by Italian MURST under grant COFIN-98-02154100.


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# Crossover from marginal Fermi liquid to Luttinger liquid behavior in carbon nanotubes

\[

## Abstract

We study graphene-based electron systems with long-range Coulomb interaction by performing an analytic continuation in the number of dimensions. We characterize in this way the crossover between the marginal Fermi liquid behavior of a graphite layer and the Luttinger liquid behavior at $`D=1`$. The former persists for any dimension above $`D=1`$. However, the proximity to the $`D=1`$ fixed-point strongly influences the phenomenology of quasi-onedimensional systems, giving rise to an effective power-law behavior of observables like the density of states. This applies to nanotubes of large radius, for which we predict a lower bound of the corresponding exponent that turns out to be very close to the value measured in multi-walled nanotubes.

71.10.Pm, 71.20.Tx, 72.80.Rj

\]

Recently there has been much interest in the search of unconventional electron behavior deviating from the Fermi liquid picture. Besides this, the other paradigm that is well-established on theoretical grounds is the Luttinger liquid behavior of one-dimensional (1D) electron systems. There have been suggestions that this behavior could be extended to two-dimensional (2D) systems, in the hope that it may explain some of the features of the copper-oxide materials. However, at least for the Luttinger model, the analytic continuation in the number $`D`$ of dimensions has shown that the Luttinger liquid behavior is lost as soon as one departs from $`D=1`$.

Several authors have also analyzed the possibility that singular interactions could lead to the breakdown of the Fermi liquid picture. With regard to real low-dimensional systems, such as carbon nanotubes, the main electron interaction comes actually from the long-range Coulomb potential $`V(|𝐫|)1/|𝐫|`$. This is also the case of the 2D layers in graphite, which have a vanishing density of states at the Fermi level. Quite remarkably, a quasiparticle decay rate linear in energy has been measured experimentally in graphite, pointing at the marginal Fermi liquid behavior in such 2D layers. Due to the singular Coulomb interaction, the imaginary part of the electron self-energy in the 2D system behaves at weak $`g`$ coupling like $`g^2\omega `$. It is crucial, though, the fact that the effective coupling scales at low energy as $`g1/\mathrm{log}(\omega )`$. This prevents the logarithmic suppression of the quasiparticle weight, which gets corrected by terms of order $`g^2\mathrm{log}(\omega )1/\mathrm{log}(\omega )`$.

In this letter we investigate whether the long-range Coulomb interaction may lead to the breakdown of the Fermi liquid behavior at any dimension between $`D=1`$ and 2. The issue is significant for the purpose of comparing with recent experimental observations of power-law behavior of the tunneling conductance in multi-walled nanotubes. These are systems whose description lies between that of a pure 1D system and the 2D graphite layer. It turns out, for instance, that the critical exponent measured for tunneling into the bulk of the multi-walled nanotubes is $`\alpha 0.3`$. This value is close to the exponent found for the single-walled nanotubes. However, it is much larger than expected by taking into account the reduction due to screening ($`1/\sqrt{N}`$) in a wire with a large number $`N`$ of subbands, what points towards sensible effects of the long-range Coulomb interaction in the system.

We develop the analytic continuation in the number of dimensions having in mind the low-energy modes of metallic nanotubes, which have linear branches crossing at the Fermi level. From this picture, we build at general dimension $`D`$ a manifold of linear branches in momentum space crossing at a given Fermi point. We consider the hamiltonian

$`H`$ $`=`$ $`v_F{\displaystyle _0^\mathrm{\Lambda }}𝑑p|𝐩|^{D1}{\displaystyle \frac{d\mathrm{\Omega }}{(2\pi )^D}\mathrm{\Psi }^+(𝐩)𝝈\mathbf{}𝐩\mathrm{\Psi }(𝐩)}`$ (1)
$`+e^2{\displaystyle _0^\mathrm{\Lambda }}𝑑p|𝐩|^{D1}{\displaystyle \frac{d\mathrm{\Omega }}{(2\pi )^D}\rho (𝐩)\frac{c(D)}{|𝐩|^{D1}}\rho (𝐩)}`$ (2)
where the $`\sigma _i`$ matrices are defined formally by $`\{\sigma _i,\sigma _j\}=2\delta _{ij}`$. Here $`\rho (𝐩)`$ are density operators made of the electron modes $`\mathrm{\Psi }(𝐩)`$, and $`c(D)/|𝐩|^{D1}`$ corresponds to the Fourier transform of the Coulomb potential in dimension $`D`$. Its usual logarithmic dependence on $`|𝐩|`$ at $`D=1`$ is obtained by taking the 1D limit with $`c(D)=\mathrm{\Gamma }((D1)/2)/(2\sqrt{\pi })^{3D}`$.

The dispersion relation $`\epsilon (𝐩)=\pm |𝐩|`$ is that of Dirac fermions, with a vanishing density of states at the Fermi level above $`D=1`$. This ensures that the Coulomb interaction remains unscreened in the analytic continuation. At $`D=2`$ we recover the low-energy description of the electronic properties of a graphite layer, dominated by the presence of isolated Fermi points with conical dispersion relation at the corners of the Brillouin zone.

In the above picture, we are neglecting interactions that mix the two inequivalent Fermi points common to the low-energy spectra of graphite layers and metallic nanotubes. In the latter, such interactions have been considered in Refs.  and , with the result that they have smaller relative strength ($`0.1/N`$, in terms of the number $`N`$ of subbands) and remain small down to extremely low energies. More recently, the question has been addressed regarding the interactions in the graphite layer, and it also turns out that phases with broken symmetry cannot be realized, unless the system is doped about half-filling or it is in a strong coupling regime.

We will accomplish a self-consistent solution of the model by looking for fixed-points of the renormalization group transformations implemented by the reduction of the cutoff $`\mathrm{\Lambda }`$. As usual, the integration of high-energy modes at that scale leads to the cutoff dependence of the parameters in the low-energy effective theory. We will see that the Fermi velocity $`v_F`$ grows in general as the cutoff is reduced towards the Fermi point. On the other hand, the electron charge $`e`$ stays constant as $`\mathrm{\Lambda }0`$. This comes from the fact that the polarizability $`\mathrm{\Pi }`$ does not show any singular dependence on the high-energy cutoff $`\mathrm{\Lambda }`$ for $`D<3`$. The polarizability is then given by

$$\mathrm{\Pi }(𝐤,\omega _k)=b(D)\frac{v_F^{2D}𝐤^2}{|v_F^2𝐤^2\omega _k^2|^{(3D)/2}},$$
(3)
where $`b(D)=\frac{2}{\sqrt{\pi }}\frac{\mathrm{\Gamma }((D+1)/2)^2\mathrm{\Gamma }((3D)/2)}{(2\sqrt{\pi })^D\mathrm{\Gamma }(D+1)}`$.

The dependence of $`v_F`$ on the cutoff $`\mathrm{\Lambda }`$ implies an incomplete cancellation between self-energy and vertex corrections to the polarizability. The dressed polarizability depends therefore on the effective Fermi velocity $`v_F(\mathrm{\Lambda })`$. The renormalized value of $`v_F`$ is determined by fixing it self-consistently to the value obtained in the electron propagator $`G`$ corrected by the self-energy contribution

$`\mathrm{\Sigma }(𝐤,\omega _k)`$ $`=`$ $`e^2{\displaystyle _0^\mathrm{\Lambda }}𝑑p|𝐩|^{D1}{\displaystyle \frac{d\mathrm{\Omega }}{(2\pi )^D}\frac{d\omega _p}{2\pi }}`$ (4)
$`G(𝐤𝐩,\omega _k\omega _p){\displaystyle \frac{i}{\frac{|𝐩|^{D1}}{c(D)}+e^2\mathrm{\Pi }(𝐩,\omega _p)}}.`$ (5)
The fixed-points of the renormalization group in the limit $`\mathrm{\Lambda }0`$ determine the universality class to which the model belongs. At $`D=2`$, we are bound to obtain the low-energy fixed-point at vanishing coupling of the model of Dirac fermions with Coulomb interaction. On the other hand, at $`D=1`$ there has to be presumably a fixed-point corresponding to Luttinger liquid behavior. We note, however, that no solution of the model has been obtained yet without carrying dependence on the transverse scale needed to define the 1D logarithmic potential. Our dimensional regularization overcomes the problem of introducing such external parameter, which prevents a proper scaling behavior of the model.

At general $`D`$, the self-energy (5) shows a logarithmic dependence on the cutoff at small frequency $`\omega _k`$ and small momentum $`𝐤`$. This is the signature of the renormalization of the electron field scale and the Fermi velocity. In the low-energy theory with high-energy modes integrated out, the electron propagator becomes

$`{\displaystyle \frac{1}{G}}`$ $`=`$ $`{\displaystyle \frac{1}{G_0}}\mathrm{\Sigma }Z^1(\omega _kv_F𝝈\mathbf{}𝐤)`$ (6)
$`Z^1f(D){\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}(1)^ng^{n+1}({\displaystyle \frac{n(3D)}{n(3D)+2}}\omega _k`$ (7)
$`+(1{\displaystyle \frac{2}{D}}{\displaystyle \frac{n(3D)+1}{n(3D)+2}})v_F𝝈\mathbf{}𝐤)h_n(D)\mathrm{log}(\mathrm{\Lambda }),`$ (8)
where $`g=b(D)c(D)e^2/v_F`$, $`f(D)=\frac{1}{2^D\pi ^{(D+1)/2}\mathrm{\Gamma }(D/2)b(D)}`$, $`h_n(D)=\frac{\mathrm{\Gamma }(n(3D)/2+1/2)}{\mathrm{\Gamma }(n(3D)/2+1)}`$ . The quantity $`Z^{1/2}`$ represents the scale of the bare electron field compared to that of the renormalized electron field for which $`G`$ is computed.

The renormalized propagator $`G`$ must be cutoff-independent, as it leads to observable quantities in the quantum theory. This condition is enforced by fixing the dependence of the effective parameters $`Z`$ and $`v_F`$ on $`\mathrm{\Lambda }`$ as more states are integrated out from high-energy shells. We get the differential renormalization group equations

$`\mathrm{\Lambda }{\displaystyle \frac{d}{d\mathrm{\Lambda }}}\mathrm{log}Z(\mathrm{\Lambda })`$ $`=`$ $`f(D){\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}(1)^ng^{n+1}`$ (9)
$`{\displaystyle \frac{n(3D)}{n(3D)+2}}h_n(D),`$ (10)
$`\mathrm{\Lambda }{\displaystyle \frac{d}{d\mathrm{\Lambda }}}v_F(\mathrm{\Lambda })`$ $`=`$ $`v_Ff(D){\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}(1)^ng^{n+1}`$ (11)
$`\left(1{\displaystyle \frac{1}{D}}{\displaystyle \frac{n(3D)(2D)+2}{n(3D)+2}}\right)h_n(D).`$ (12)
At $`D=2`$, the right-hand-side of these equations can be summed up to the functions that have been found previously in the renormalization of the graphite layer. Furthermore, they also provide meaningful expressions in the 1D limit. At $`D=1`$, the right-hand-side of Eq. (12) vanishes identically as a function of the variable $`g`$. Therefore, the 1D model has formally a line of fixed-points, as it happens in the case of a short-range interaction. The scaling of the electron wavefunction can be read from the right-hand-side of Eq. (10), which becomes $`(2+g)/(2\sqrt{1+g})1`$ at $`D=1`$. This coincides with the anomalous dimension that is found in the solution of the Luttinger model, what provides an independent check of the renormalization group approach to the 1D system.

We have therefore a model that interpolates between marginal Fermi liquid behavior, that is known to characterize the 2D model, and non-Fermi liquid behavior at $`D=1`$. As the electron charge $`e`$ is not renormalized for $`D<3`$, the scaling of the effective coupling $`g=b(D)c(D)e^2/v_F`$ is given after Eq. (12) by

$`\mathrm{\Lambda }{\displaystyle \frac{d}{d\mathrm{\Lambda }}}g(\mathrm{\Lambda })`$ $`=`$ $`f(D){\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}(1)^ng^{n+2}`$ (13)
$`\left(1{\displaystyle \frac{1}{D}}{\displaystyle \frac{n(3D)(2D)+2}{n(3D)+2}}\right)h_n(D).`$ (14)
The right-hand-side of Eq. (14) is a monotonous increasing function of $`g`$, for any dimension between 1 and 2, as observed in Fig. 1 .

We find that, away from $`D=1`$, there is only one fixed-point of the renormalization group at $`g=0`$. The scale dependence of the effective coupling $`e^2/v_F`$ is displayed for different values of $`D`$ in Fig. 2, where the flow to the fixed-point is seen. Consequently, the scale $`Z`$ of the wavefunction is not renormalized to zero in the low-energy limit, and the quasiparticle weight remains finite above $`D=1`$. We conclude then that, even in a model that keeps the Coulomb interaction unscreened, the breakdown of the Fermi liquid behavior only takes place formally at $`D=1`$.

The subtlety concerning the long-range Coulomb interaction is that the function $`c(D)`$ diverges in the limit $`D1`$. This is actually what transforms the power-law dependence of the potential into a logarithmic dependence at $`D=1`$. We observe that the 1D limit and the low-energy limit $`\mathrm{\Lambda }0`$ do not commute. If we stick to $`D=1`$, we obtain a divergent coupling $`g`$ for the Coulomb interaction as well as a divergent electron scaling dimension. At any dimension slightly above $`D=1`$, however, the fixed-point is at $`g=0`$, with its corresponding vanishing anomalous dimension.

In order to understand whether the 1D model has any stable fixed-point for finite values of $`e^2/v_F`$, one can study the model by performing an expansion in powers of $`g^1`$. The Fermi velocity is renormalized by terms that are analytic near the point $`g=\mathrm{}`$, and that lead to the scaling equation

$$\mathrm{\Lambda }\frac{d}{d\mathrm{\Lambda }}v_F(\mathrm{\Lambda })=v_Ff(D)\left(3D\frac{2}{D}\right)\frac{\mathrm{\Gamma }(D/21)}{\mathrm{\Gamma }((D+1)/2)}$$
(15)
up to terms of order $`O(g^1)`$. In the limit $`D1`$, $`g\mathrm{}`$, the right-hand-side of Eq. (15) vanishes identically. This confirms, on nonperturbative grounds, that the 1D model with the Coulomb interaction has a line of fixed-points covering all values of $`e^2/v_F`$.

In the vicinity of $`D=1`$, the presence of such critical line becomes sensible, and a crossover takes place to a behavior with a sharp reduction of the quasiparticle weight. This can be seen in the renormalization of the electron field scale $`Z`$, displayed in Fig. 3. For values of $`D`$ above $`1.2`$, we have a clear signature of quasiparticles in the value of $`Z`$ at low energies. For lower values of $`D`$, the picture cannot be distinguished from that of a vanishing quasiparticle weight for all practical purposes. The drastic suppression of the electron field scale $`Z`$ takes place over a variation of only two orders of magnitude in the energy scale.

The above picture allows us to make contact with the experiments carried out in multi-walled nanotubes. In the proximity of the $`D=1`$ fixed-point, the density of states displays an effective power-law behavior, with an increasingly large exponent. Moving to the other side of the crossover, the density of states approaches the well-known behavior of the graphite layer, $`n(\epsilon )|\epsilon |`$. In Fig. 4 we give the representation of the density of states

$$n(\epsilon )Z(\epsilon )|\epsilon |^{D1}$$
(16)
for several dimensions approaching $`D=1`$.

A value $`e^2/(\pi ^2v_F)=0.5`$ for the bare coupling is appropriate for typical multi-walled nanotubes, as it takes into account the reduction due to the interaction with the inner metallic cylinders. We observe that the exponents of $`n(\epsilon )`$ at different dimensions are always larger than a lower bound $`\alpha 0.26`$. This is in agreement with the values measured experimentally. Our analysis stresses the need of an appropriate description of the dimensional crossover between one and two dimensions, showing that the picture of a thick nanotube as an aggregate of 1D channels does not allow to obtain the correct values of the critical exponents.

To summarize, we have studied the renormalization of the Coulomb interaction in graphene-based structures. We have made a rigorous characterization of the different behaviors, as we have proceeded by identifying the fixed-points of the theory. We have seen that the Fermi liquid behavior persists formally for any dimension above $`D=1`$, as it also happens in the case of a short-range interaction. On the other hand, the proximity to the 1D fixed-point influences strongly the phenomenology of real quasi-onedimensional systems, giving rise to an effective power-law behavior of observables like the tunneling density of states. This is the case of the multi-walled nanotubes, for which we predict a lower bound for the corresponding exponent that turns out to be very close to the value measured experimentally.

Financial support from CICyT (Spain) and CAM (Madrid, Spain) through grants PB96/0875 and 07N/0045/98 is gratefully acknowledged.