Dielectric function and phonon spectrum of grey tin

The dielectric function of α-Sn has been evaluated from a pseudopotential calculation of the valence electron wavefunctions and energy bands. The result is used, together with an approximate method of calculating the inverse of the dielectric function matrix, to calculate the phonon dispersion curves. Fairly good overall agreement with the experimental dispersion curves has been obtained.     

Dielectric properties of ice and liquid water from first-principles calculations

We present a first-principles study of the static dielectric properties of ice and liquid water. The eigenmodes of the dielectric matrix E are analyzed in terms of maximally localized dielectric functions similar, in their definition, to maximally localized Wannier orbitals obtained from Bloch eigenstates of the electronic Hamiltonian. We show that the lowest eigenmodes of E (-1) are localized in real space and can be separated into groups related to the screening of lone pairs, intra-, and intermolecular bonds, respectively. The local properties of the dielectric matrix can be conveniently exploited to build approximate dielectric matrices for efficient, yet accurate calculations of quasiparticle energies.     

Quasiparticle bandstructures of covalent semiconductors and their surfaces

The exchange-correlation self-energies and quasiparticle shifts are calculated for band states of covalent materials (diamond, silicon) and their (001) 2×1 surface in order to solve the bulk and surface band-gap problem of the LDA. The screening properties are described by a model dielectric function taking into account the spatial nonlocality in the surface case assuming specular electron reflection. The wave functions are expanded in terms of localized orbitals. The quasiparticle bandstructures obtained are in reasonable agreement with experimental results.     

GW approximation study of the Compton profile of ZnSe

We have obtained the Compton profile of ZnSe from the first principles GW approximation (GWA) method and ground-state density functional theory (DFT) method. We observe that between 0 and 1.5?a.u., there is better agreement to previous studies via the GWA difference profile compared to the ground-state difference profile. Above 1.5?a.u., both cases do not agree with the trend of the previous study; however, the application of the GWA is seen to improve the agreement compared to localized density approximation. Previous studies have reported that discrepancies from experiment are related to pseudopotential calculations which have been observed to overestimate momentum density between 0 and 1.5?a.u., while the reverse trend is seen above 1.5?a.u. We thus conclude that improvement to the pseudopotential technique to obtain the Compton profile is possible if the sharp Fermi break of the momentum distribution between high and low momenta becomes more smeared. Using the broadened spectral functions via the contour deformation method to obtain the momentum distributions, the GWA is a natural tool to achieve this via the contribution from the dielectric screening to the quasiparticle energies.     

Self-consistent Green's function calculation of the nucleon mean free path

The extension of Green's functions techniques to the complex energy plane provides access to fully dressed quasiparticle properties from a microscopic perspective. Using self-consistent ladder self-energies, we find both spectra and lifetimes of such quasiparticles in nuclear matter. With a consistent choice of the group velocity, the nucleon mean-free path can be computed. Our results indicate that, for energies above 50?MeV at densities close to saturation, a nucleon has a mean-free path of 4 to 5?fm.     

Quasiparticle lifetimes due to A1 impurities in Zn

We have calculated the quasiparticle lifetimes due to Al impurities in Zn. For the Zn electronic structure we use the wave functions, Fermi velocities and surface elements calculated by Tomlinson and Swihart who based their work on the accurate pseudopotential fit to the de Haas-van Alphen data obtained by Stark and Falicov. The impurity pseudopotential form factor is obtained from the procedure developed by Shaw.     

Electronic properties of graphene multilayers

We study the effects of disorder in the electronic properties of graphene multilayers, with special focus on the bilayer and the infinite stack. At low energies and long wavelengths, the electronic self-energies and density of states exhibit behavior with divergences near half filling. As a consequence, the spectral functions and the conductivities acquire anomalous properties. In particular, we show that the quasiparticle decay rate has a minimum as a function of energy, there is a universal minimum value for the in-plane conductivity of order e(2)/h per plane and, unexpectedly, the c-axis conductivity is enhanced by disorder at low doping, leading to an enormous conductivity anisotropy at low temperatures.     

Quasiclassical formalism and the Andreev equation

In this article I shall make explicit the connection between the quasiclassical Green’s function and the Andreev quasiparticle energies and wavefunctions. The physical meaning of the components of the Green’s function is elucidated.     

Doping dependence of the coupling of electrons to bosonic modes in the single-layer high-temperature Bi2Sr2CuO6 superconductor

A recent highlight in the study of high-T(c) superconductors is the observation of band renormalization or self-energy effects on the quasiparticles. This is seen in the form of kinks in the quasiparticle dispersions as measured by photoemission and interpreted as signatures of collective bosonic modes coupling to the electrons. Here we compare for the first time the self-energies in an optimally doped and strongly overdoped, nonsuperconducting single-layer Bi-cuprate (Bi2Sr2CuO6). In addition to the appearance of a strong overall weakening, we also find that the weight of the self-energy in the overdoped system shifts to higher energies. We present evidence that this is related to a change in the coupling to c-axis phonons due to the rapid change of the c-axis screening in this doping range.     

Phonon-assisted optical absorption in silicon from first principles

The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as well as the optical transition and electron-phonon coupling matrix elements, on fine grids in the Brillouin zone. The calculated spectrum near the onset of indirect absorption is in very good agreement with experimental measurements for a range of temperatures. Moreover, our method can accurately determine the optical absorption spectrum of silicon in the visible range, an important process for optoelectronic and photovoltaic applications that cannot be addressed with simple models. The computational formalism is quite general and can be used to understand the phonon-assisted absorption processes in general.     

Experimental determination of some matrix elements of the effective residual interaction among particle-hole configurations in 208Pb

Matrix elements of the residual interaction in ²⁰⁸Pb are derived from the wavefunctions and the energies of states and configurations in ²⁰⁸Pb. From the experimentally determined wavefunctions of 20 low-lying states in ²⁰⁸Pb with spins I^π = 2^?, 3^?, 4^?, 5^?, 6^?, 7^? one obtains matrix elements of the effective residual interaction among particlehole configurations defined with respect to the physical ground state of ²⁰⁸Pb. The average value of these matrix elements is about 100 keV. No significant difference in the average value of the off-diagonal matrix elements is found for the different spin values. Also many nondiagonal matrix elements have values approaching the diagonal matrix elements.     

Landau parameters and pairing-on the shores of the nuclear Fermi sea

We present a systematic scheme for calculating the ground-state energy, single-particle energies and the effective mass, Fermi-liquid parameters, and pairing matrix elements for nuclear and neutron matter with realistic state-dependent interactions. The method retains much of the clarity of more conventional treatments while permitting reliable numerical calculations. Deficiencies in the central Jastrow correlation operator ansatz are largely overcome by low-order perturbation theory in the correlated basis generated by the Jastrow operator. Calculations of these quantities are presented for the Reid and Bethe-Johnson interactions. An analysis of the results emphasizes the importance of state-dependent correlations arising directly from the interaction or indirectly through many-body effects. The numerical results provide insight into the actual structure of the self-energy operator in nuclear and neutron matter and into the usefulness of sum rules for the quasiparticle interaction and the Landau parameters.     

Ionic pseudopotential for semiconductors without cut-off parameter for core-repulsion with application to Si

An ionic pseudopotential for semiconductors is proposed, which consists of a set of continuous exponential functions. Introduced damping and amplitude parameters into the pseudopotential are to be treated as adjustable. The most important features of the proposed pseudopotential is that (1) it has no sharp cut-off parameter for the core-repulsion and (2) it is continuous and has continuous derivatives to arbitrary order. The proposed pseudopotential is applied to Si and the adjustable parameters are determined so as to be consistent with the Si crystal empirical pseudopotential of high quality by taking a valence electron dielectric screening effect into account. The effectiveness of the proposed ionic pseudopotential is discussed by (1) comparing the calculated ionic energy levels of Si with experiments, (2) checking the consistency between the ionic and crystal pseudopotentials for Si, and so on.     

Valence band and core level studies of InSb via photoemission measurements in the 20–70 eV range

We report photoemission measurements of valence band critical points, core level binding energies and spin-orbit splittings, and Auger processes using synchrotron radiation in the 20–70 eV range for InSb. Based on our studies of InSb and other semiconductors, several precautions when interpreting photoemission data in this energy range (e.g. Auger processes, matrix elements) are discussed.     

以一组统一的高斯函数为基函数的双原子分子的Hartree-Fock-Roothaan波函数(Ⅰ)——第一,二列元素的双原子氢化物AH,AH±和AH*

我们采用一组统一的基函数,从头计算第一、二列元素的双原子氢化物以及第一列元素的同核和异核双原子体系的波函数。本文是三篇一组文章的第一篇,得到了双原子氢化物的电子波函数以及轨道能量和总能量等物理量,原子核间距取实验值和(或)理论值。这些波函数是狭义Hartree-Fock方程的以Double Zeta收缩高斯型函数为基函数的展开式。这些态包括体系的基态AH、一些低激发态AH^*和正负离子态AH^±,A表示周期表中Li到F和Na到Cl的各种元素。计算限于闭壳层电子组态或只带一个没有填满的开壳层电子组态。作为例子,三种基态AH的电子波函数表报道于文中。 关键词：     

Electronic charge density of aluminum

The valence electronic charge density is calculated for aluminum from wave-functions obtained via Ashcroft's pseudopotential. A contour plot of the charge density is presented in the (100) plane. The Fourier transform of the charge density is used to calculate the atomic form factors which are compared with experimental X-ray form factors. The accuracy of the wavefunctions are further tested by comparing calculations of the imaginary part of the frequency dependent dielectric function with and without the effect of core states.     

Mean-field effects on neutrinoless double beta decay

Mean-field effects on the nuclear matrix elements involved in the neutrinoless double beta (0νββ) decay of several double-electron and double-positron emitters have been studied within the framework of the relativistic quark-confinement model and the quasiparticle random-phase approximation. The single-particle energies of the model space have been generated both by using the standard Woods-Saxon parametrization of the mean field and adjusting the quasiparticle spectra with the data from neutron- and proton-odd nuclei. The 0νββ rates are found to be much less affected by the energies of the mean-field orbitals than the rates of the two-neutrino double beta decay. The present study suggests that the extracted effective neutrino masses vary within a factor of two when using different realistic single-particle bases in the calculations.     

Calculated band structures,optical constants and electronic charge densities for InAs and InSb

The energy band structure, reflectivity, modulated reflectivity and imaginary part of the frequency dependent dielectric function are calculated for InAs and InSb using the empirical pseudopotential method. Comparison is made with the measured reflectivity and modulated reflectivity and prominent features in the experimental spectra are identified and associated with interband transitions in specific regions of the Brillouin zone. The wavefunctions obtained from our calculated band structures are used to calculate the electronic charge density as a function of position in the unit cell.     

Origin of the optical contrast in phase-change materials

Several chalcogenide alloys exhibit a pronounced contrast between the optical absorption in the metastable rocksalt and in the amorphous phase. This phenomenon is the basis for their application in optical data storage. Here we present ab initio calculations of the optical properties of GeTe and Ge1Sb2Te4 in the two phases. The analysis of our computations and experimental data reveal the correlation between local structural changes and optical properties as well as the origin of the optical contrast in these materials. We find that the change in optical properties cannot be attributed to a smearing of transition energies as commonly assumed for amorphous semiconductors: the optical contrast between the two phases can only be explained by significant changes in the transition matrix elements.