The semiconductor-to-ferromagnetic-metal transition in FeSb2

We propose FeSb₂ to be a nearly ferromagnetic small gap semiconductor, hence a direct analog of FeSi. We find that despite different compositions and crystal structures, in the local density approximation with on-site Coulomb repulsion correction (LDA+U) method magnetic and semiconducting solutions for U=2.6 eV are energetically degenerate similar to the case of FeSi. For both FeSb₂ and FeSi (FeSi_1-xGe_x alloys) the underlying transition mechanism allows one to switch from a small gap semiconductor to a ferromagnetic metal with magnetic moment ≈1 μ_B per Fe ion with external magnetic field.     

The low temperature spectral weight transfer problem in Kondo insulators

In this paper we address the problem of the spectral weight transfer in Kondo insulators (KI). We employ the X-boson approach for the periodic Anderson model, in the U →∞ limit. We calculate the two energy gaps of the system analytically: the indirect gap, Δ_ind = E_g ≃ E_mir, present in the density of states, and the direct one Δ_dir, associated with the minimum energy necessary to produce inter-band transitions. We find that the optical behavior of the system is governed by two energy scales: one of low frequency, characterized by E_g ≃ E_mir, in the mid-infrared region (MIR), which is a reminiscent of the heavy fermion E_mir peak, that appears in Kondo insulators as a broad maximum in the MIR region and that controls the low temperature transport properties, the gap opening in optical conductivity and the formation of the Drude peak, at ω = 0, in the intermediate temperature range. The other energy scale appears at high frequencies, and is characterized by the direct gap Δ_dir. According to our results, this peak controls the anomalous redistribution of spectral weight in the optical conductivity. We apply the theory in order to study the Kondo insulator FeSi, and we calculate the optical conductivity of the system and the spectral weight transfer in the optical conductivity.     

Zero bias anomaly in the density of states of low-dimensional metals

We consider the effect of Coulomb interactions on the average density of states (DOS) of disordered low-dimensional metals for temperatures T and frequencies ω smaller than the inverse elastic life-time 1/τ. Using the fact that long-range Coulomb interactions in two dimensions (2d) generate ln²-singularities in the DOS ν(ω) but only ln-singularities in the conductivity σ(ω), we can re-sum the most singular contributions to the average DOS via a simple gauge-transformation. If σ(ω) > 0, then a metallic Coulomb gapν(ω) ∝ |ω|/e ⁴ appears in the DOS at T = 0 for frequencies below a certain crossover frequency Ω ₂ which depends on the value of the DC conductivity σ(0). Here, - e is the charge of the electron. Naively adopting the same procedure to calculate the DOS in quasi 1d metals, we find ν(ω) ∝ (|ω|/Ω ₁)^1/2exp(- Ω ₁/|ω|) at T = 0, where Ω ₁ is some interaction-dependent frequency scale. However, we argue that in quasi 1d the above gauge-transformation method is on less firm grounds than in 2d. We also discuss the behavior of the DOS at finite temperatures and give numerical results for the expected tunneling conductance that can be compared with experiments. Received 28 August 2001 / Received in final form 28 January 2002 Published online 9 July 2002     

Coherent phonon and electron spectroscopy on surfaces using time-resolved second-harmonic generation

pump (ω)E_probe ^*(ω)|E_probe(ω)|². This is much easier to detect than transient grating, photon echo, or four-wave mixing schemes that use higher-order nonlinearities. We have applied this technique to measure the energy gap and dephasing time of the dangling bond interband transition on the GaAs(110)-relaxed (1×1) surface. Surface-carrier/surface-phonon interaction plays an important and perhaps dominant role in surface carrier dephasing consistent with the larger electron-phonon coupling on the surface compared to the bulk. Received: 13 October 1998     

β-Relaxation in polymethylacrylate studied by light scattering

Summary The relaxation processes of glass-forming polymethylacrylate have been studied in a wide temperature range above the glass transition temperatureT _g by means of light scattering measurements. Experimental spectra give evidence of a self-similar behaviourI(ω) ∝ ω^−(1−a) over a spectral range of 2–3 decades, consistent with the predictions of the mode-coupling theory. Different from the prediction of the theory, the value ofa is strongly temperature dependent. This behaviour has been attributed to the presence of a slow secondary relaxation located in the GHz frequency region, whose strength progressively increases with temperature. Paper presented at the I International Conference on Scaling Concepts and Complex Fluids, Copanello, Italy, July 4–8, 1994.     

Charmonium suppression by gluon bremsstrahlung in p-A and A-B collisions

Prompt gluons are an additional source for charmonium suppression in nuclear collisions, in particular for nucleus-nucleus collisions. These gluons are radiated as bremsstrahlung in N-N collisions and interact inelastically with the charmonium states while the nuclei still overlap. The spectra and mean number <n _g> of the prompt gluons are calculated perturbatively and the inelastic cross section σ_abs ^Ψg is estimated. The integrated cross sections σ(A B →J/ψX) for p-A and A-B collisions and the dependence on transverse energy for S-U and Pb-Pb can be described quantitatively with some adjustment of one parameter <n _g>σ_abs ^Ψg. Received: 20 August 1999     

Nonadiabatic effects in the phonon spectra of superconductors

The nonadiabatic corrections to the self-energy part Σ_s(q, ω) of the phonon Green’s function are studied for various values of the phonon vectors q resulting from electron-phonon interactions. It is shown that the long-range electron-electron Coulomb interaction has no direct influence on these effects, aside from a possible renormalization of the corresponding constants. The electronic response functions and Σ_s(q, ω) are calculated for arbitrary vectors qand energy ω in the BCS approximation. The results obtained for q=0 agree with previously obtained results. It is shown that for large wave numbers q, vertex corrections are negligible and Σ_s(q, ω) possesses a logarithmic singularity at ω=2Δ, where Δ is the superconducting gap. It is also shown that in systems with nesting, Σ_s(Q, ω) (where Q is the nesting vector) possesses a square-root singularity at ω=2Δ, i.e., exactly of the same type as at q=0. The results are used to explain the recently published experimental data on phonon anomalies, observed in nickel borocarbides in the superconducting state, at large q. It is shown, specifically, that in these systems nesting must be taken into account in order to account for the emergence of a narrow additional line in the phonon spectral function S(q, ω)≈−π ⁻¹ Im D _s (q, ω), where D _s (q, ω) is the phonon Green’s function, at temperatures T<T _c . Zh. éksp. Teor. Fiz. 115, 1799–1817 (May 1999)     

Evolution of the optical properties of single-crystal La1−x SrxMnO3

An ellipsometric method is used to study the dispersion of the real ɛ ₁(ω) and imaginary ɛ ₂(ω) parts of the complex dielectric permittivity of single-crystal La_1−x Sr_xMnO₃ (x=0.1, 0.2, and 0.3) for energies from 100 meV to 5 eV at room temperature. It is found that, when lanthanum is replaced by strontium, the optical spectrum changes fundamentally. A shift in the main features of the spectrum of initial LaMnO₃ at 1.9 and 4.7 eV to lower energies takes place, as well as a partial redistribution of the optical-conductivity spectral weight in the band gap region E<1.7 eV. For compositions with x=0.2 and 0.3, a fine structure of the interband absorption is observed against a background of non-Drude optical conductivity at low energies. Fiz. Tverd. Tela (St. Petersburg) 41, 1445–1449 (August 1999)     

Tails of the dynamical structure factor of 1D spinless fermions beyond the Tomonaga approximation

We consider one-dimensional (1D) interacting spinless fermions with a non-linear spectrum in a clean quantum wire (non-linear bosonization). We compute diagrammatically the 1D dynamical structure factor, S(ω,q), beyond the Tomonaga approximation focusing on it's tails, |ω| ≫vq, i.e. the 2-pair excitation continuum due to forward scattering. Our methodology reveals three classes of diagrams: two “chiral” classes which bring divergent contributions in the limits ω→±vq, i.e. near the single-pair excitation continuum, and a “mixed” class (so-called Aslamasov-Larkin or Altshuler-Shklovskii type diagrams) which is crucial for the f-sum rule to be satisfied. We relate our approach to the T=0 ones present in the literature. We also consider the case and show that the 2-pair excitation continuum dominates the single-pair one in the range: |q|T/k_F ≪ω±vq ≪T (substantial for q ≪k_F). As applications we first derive the small-momentum optical conductivity due to forward scattering: σ∼1/ω for T ≪ω and σ∼T/ω² for T ≫ω. Next, within the 2-pair excitation continuum, we show that the attenuation rate of a coherent mode of dispersion Ω_q crosses over from , e.g. γ_q ∼|q|³ for an acoustic mode, to , independent of Ω_q, as temperature increases. Finally, we show that the 2-pair excitation continuum yields subleading curvature corrections to the electron-electron scattering rate: , where V is the dimensionless strength of the interaction.     

Quantum adiabatic polarons by translationally invariant perturbation theory

The translationally invariant diagrammatic quantum perturbation theory (TPT) is applied to the polaron problem on the 1D lattice, modeled through the Holstein Hamiltonian with the phonon frequency ω₀, the electron hopping t and the electron-phonon coupling constant g. The self-energy diagrams of the fourth-order in g are calculated exactly for an intermittently added electron, in addition to the previously known second-order term. The corresponding quadratic and quartic corrections to the polaron ground state energy become comparable at t/ω₀>1 for g/ω₀∼(t/ω₀) ^1/4 when the electron self-trapping and translation become adiabatic. The corresponding non adiabatic/adiabatic crossover occurs while the polaron width is large, i.e. the lattice coarsening negligible. This result is extended to the range (t/ω₀)^1/2>g/ω₀>(t/ω₀)^1/4>1 by considering the scaling properties of the high-order self-energy diagrams. It is shown that the polaron ground state energy, its width and the effective mass agree with the results found traditionally from the broken symmetry side, kinematic corrections included. The Landau self-trapping of the electron in the classic self-consistent, localized displacement potential, the restoration of the translational symmetry by the classic translational Goldstone mode and the quantization of the polaronic translational coordinate are thus all encompassed by a quantum theory which is translationally invariant from the outset. This represents the first example, open to various generalizations, of the capability of TPT to hold through the adiabatic symmetry breaking crossover. Plausible arguments are also given that TPT can describe the g/ω₀>(t/ω₀)^1/2 regime of the small polaron with adiabatic or non-adiabatic translation, i.e., that TPT can cover the whole g/ω₀, t/ω₀ parameter space of the Holstein Hamiltonian.     

The nonlinear optical susceptibility and electro-optic tensor of ferroelectrics: first-principle study

The nonlinear optical properties of some ABO₃ materials (BaTiO₃, KNbO₃, LiTaO₃ and LiNbO₃) are studied by density functional theory (DFT) in the local density approximation (LDA) expressions based on first-principle calculations. Our goals are to give the details of the calculations for linear and nonlinear optical properties, including the linear electro-optic (EO) tensor for some ABO₃ structures with oxygen octahedral structures using first-principles methods. These results can then be used in the study of the physics of ferroelectrics, specifically, we present calculations of the second harmonic generation response coefficient X _ijk ⁽²⁾ (−2ω, ω, ω) over a large frequency range for ABO₃ crystals. The electronic linear EO susceptibility X _ijk ⁽²⁾ (−ω, ω,0) is also evaluated below the band gap. These results are based on a series of the LDA calculations using DFT. Results for X _ijk ⁽²⁾ (−ω, ω,0) are in agreement with experiments below the band gap. The results are compared with the theoretical calculations and the available experimental data.     

First-principles study of the optical properties of PbFX (X = Cl,Br, I) compounds in its matlockite-type structure

We present the results of the ab initio theoretical study of the optical properties for PbFX (X = Cl, Br, I) compounds in its matlockite-type structure using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K code. We employed generalized gradient approximation (GGA), which is based on exchange-correlation energy optimization to calculate the total energy. Also we have used the Engel-Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Our calculations show that the valence band maximum (VBM) and conduction band minimum (CBM) are located at Z resulting in a direct energy gap. We present calculations of the frequency-dependent complex dielectric function ε( ω) and its zero-frequency limit ε₁ ( 0 ). We find that the values of ε₁ ( 0 ) increases with decreasing the energy gap. The reflectivity spectra and absorption coefficient has been calculated and compared with the available experimental data. The optical properties are analyzed and the origin of some of the peaks in the spectra is discussed in terms of the calculated electronic structure.     

Space-time dispersion of graphene conductivity

We present an analytic calculation of the conductivity of pure graphene as a function of frequency ω, wave-vector k, and temperature for the range where the energies related to all these parameters are small in comparison with the band parameter γ≃3 eV, but much larger than the collision rate τ^-1. The simple asymptotic expressions are given in various limiting cases. For instance, the conductivity for kv₀≪ T≪ω is equal to σ(ω,k)=e²/4ħ and independent of the band structure parameters γ and v₀. Our results are also used to explain the known dependence of the graphite conductivity on temperature and pressure.     

Spectral behaviour of the two-photon absorption coefficient in ZnO,CuCl and Bi4Ge3O12

Summary The spectral behaviour of the direct interband two-photon absorption coefficient α⁽²⁾ in ZnO, CuCl and Bi₄Ge₃O₁₂ has been investigated in a large excitation energy range. The experimental results have shown that the α⁽²⁾ spectral behaviour is well described by a parametric formula containing terms with different energy dependence. In particular, for 2ħω-E _g>≈400 meV, the first experimental evidence of 2ħω-E _g)^5/2 dependence has been obtained. As a consequence, each of the various models proposed to predict the α⁽²⁾ dispersion curve gives the correct energy dependence in a limited energy range, due to the poor approximation made in the evaluation of dipole matrix elements. To explain the spectral dependence of the two-photon absorption coefficient, consideration of all the intermediate states is required, with the energy dependence of the dipole matrix elements properly considered. It is shown that the greatest contributions to the oscillator strength come from transitions totally allowed at the critical points. Work partially supported by M.P.I.     

Electron screening in backward elastic scattering

Abstact: The elastic scattering cross sections, σ (E,θ), for the systems He+Ta and He+W have been measured at θ_lab=165° and E _lab=76.1 keV to 3.988 MeV using targets with a thickness of a few atomic layers. The results are smaller than the results given by the Rutherford scattering law, σ_R(E,θ), due to the effects of electron screening and can be described by σ(E,θ)/σ_R(E,θ)=(1+U_e/E)⁻¹, where U _e is an atomic screening potential energy. The deduced average value, U _e=28 ± 3 keV, is consistent with the Moliére- and Lenz-Jensen-models as well as electron binding energies. Received: 25 May 1998     

Nuclear matter properties in relativistic mean-field model with σ- ω coupling

The σ-ω coupling is introduced phenomenologically in the linear σ-ω model to study the nuclear matter properties. It is shown that not only the effective nucleon mass M^* but also the effective σ meson mass m _σ ^* and the effective ω meson mass m _ω ^* are nucleon-density-dependent. When the model parameters are fitted to the nuclear saturation point, with the nuclear radius constant r ₀ = 1.14 fm and volume energy a ₁ = 16.0 MeV, as well as to the effective nucleon mass M ^* = 0.85M, the model yields m _σ ^* = 1.09m _σ and m _ω ^* = 0.90m _ω at the saturation point, and the nuclear incompressibility K ₀ = 501 MeV. The lowest value of K₀ given by this model by adjusting the model parameters is around 227 MeV. Received: 23 March 2001 / Accepted: 8 June 2001     

The Z = 82 shell closure in neutron-deficient Pb isotopes

Recent mass measurements show a substantial weakening of the binding-energy difference δ_2p(Z, N) = E(Z - 2, N) - 2E(Z, N) + E(Z + 2, N) in the neutron-deficient Pb isotopes. As δ_2p is often attributed to the size of the proton magic gap, it might be speculated that reduction in δ_2p is related to a weakening of the spherical Z = 82 shell. We demonstrate that the observed trend is described quantitatively by self-consistent mean-field models in terms of deformed ground states of Hg and Po isotopes. Received: 25 October 2001 / Accepted: 28 February 2002     

Infrared reflectivity spectra of <Emphasis Type="Italic">η</Emphasis>-Na<Subscript>1.3</Subscript>V<Subscript>2</Subscript>O<Subscript>5</Subscript> in the charge disordered and ordered phase

We have measured the far-infrared reflectivity spectra of the sodium vanadium oxide η-Na_1.3V₂O₅ polycrystals in the wide temperature (80–300 K) and frequency (150–1500 cm⁻¹) range. Appearance of new phonon oscillators, phonon oscillator mode splitting and step-like shift of TO and LO frequencies at low temperatures are correlated with the charge-ordering phase transition, which takes place at about 120 K in this vanadium oxide.     

Optical properties of (In2Se3)1–x·(CuIn5Se8)x solid solutions

Single crystals of In₂Se₃ and CuIn₅Se₈ compounds and (In₂Se₃)_1–x·(CuIn₅Se₈)_x solid solutions have been grown from the melt using the Bridgman method and their composition and structure determined. It is shown that the crystals have n-type conductivity. Their transmission spectra were studied in the self-absorption edge region at 80 and 295 K. Based on the spectral measurements, the band gap width (E_g) was determined and the band gap concentration dependences were plotted. It is found that E_g varies with the x composition nonlinearly. Using the dielectric model of Van Vechten–Bergstresser and the Hill–Richardson pseudo potential model, E_g(x) was calculated theoretically.