Relations between lattice dynamics of simple metals and liquid state properties

The actual interaction between ions in a metal is divided into the direct interaction of the ion cores and the ion-electron-ion interaction. The ion-electron-ion interaction is treated according to the Hartree-Fock approximation modified by a screened exchange potential. Since until now the bare ion potential is not known very accurately, the observed phonon frequencies were used to determine a model pseudopotential with the least squares method. Using this model pseudopotential the electronic band structure, the density of states as well as the electrical resistivity of molten Na, K, Al and Pb were calculated.     

Y3Al5O12的热输运性质的第一性原理研究

基于密度泛函微扰理论（DFPT）结合模守恒赝势方法进行晶格动力学模拟.得到了钇铝石榴石（YAG）的声子态密度、分波声子态密度和声子的色散谱.利用第一Brillouin区的特殊点取样方法,计算了YAG的比热容和布局数平均的声子群速度.在非谐相互作用下,利用Fermi黄金公式结合第一Brillouin区的特殊点取样方法,得出了YAG非谐声子平均自由程.综合考虑了两种声子散射机制,得到了YAG陶瓷的热导率.结果表明,对于YAG陶瓷,在低温时,晶界散射将对热阻起主要作用;在高于一定温度时,三声子相互作用对热阻的贡献将占主导地位.同时也从理论上证明了Sato等提出的在室温以上,YAG陶瓷与单晶的热导率的差异可以忽略的观点.所得到的热导率、比热容随温度的变化与实验结果很好地符合. 关键词： 声子平均自由程 密度泛函微扰理论 3Al₅O₁₂声子结构')" href="#">Y₃Al₅O₁₂声子结构 热导率     

Pressure shifts of F-center hyperfine interaction parameters in alkali chlorides

We report here calculated values of the pressure shift in the shell I hyperfine interaction constants for F-centers in KCl, NaCl and LiCl. The calculation is based on a modified version of the pseudopotential approach of Bartram et al. with electronic polarization included by means of an r-dependent polarization potential. The results agree reasonably well with the available experimental data, and the strong dependence of the pressure shift on ion size ratio is shown to be mainly due to changes in the indirect-overlap contributions to the spin density. These terms result from the requirement of mutual orthogonality of core states on neighbouring ions, and their dependence on the lattice spacing is stronger than that of other contributions to the spin density. Our calculations further indicate that although the predicted value of the pressure shift is sensitive to errors in the pseudopotential and polarization parameters, the relative importance of the indirect overlap contributions is evident in spite of such errors.     

Calculated valence band density of states and reflectivity for ZnSe

Using a non-local pseudopotential, including spin-orbit interactions, we calculate a valence band density of states for ZnSe which is in significantly better agreement with experiment than previous local pseudopotential calculations. The calculated reflectivity spectrum is also presented.     

On the structural stability of metallic glasses

We discuss the various possibilities advanced to account for the structural stability of metallic glasses. Using a formalism based on the pseudopotential theory and the Gibbs-Bogoliubov inequality we calculate the free energies and free energies of formation for the glassy phase of MgCa at various concentrations and compare these results with those for the corresponding solid and liquid phases of the same system. Subsequently, we attempt to explain the stability of the metallic glasses by noting a matching between the positions of the first peakq _m in the relevant structure factor and the maximumq _s in the relevant screened pseudopotential.The major part of this work was done in the H.H. Wills Physics Laboratory, University of Bristol, Bristol BS8 1TL, England     

Model pseudopotentials: Calculation of the band structure and optical properties of a CsI crystal

The model pseudopotential method is used to calculate the band structure, density of states, and imaginary part of the dielectric constant of a CsI crystal. The results are in good agreement with the experimental data.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 11, pp. 36–39, November, 1990.In conclusion, we thank S. N. Grinyaev for discussing the results.     

Band structure and electronic properties of InP

A combination of the pseudopotential method with thek,p method was used to calculate the complete band structure of InP. The pseudopotential form factors were determined by fitting to conduction band energy spacings, optical spectra, and density of states properties. Effective masses for important conduction band minima and pressure coefficients for some transiton energies were evaluated and compared with experimental data as far as possible.     

Ab initio calculation of structural, electronic and phonon properties of ZrRu and ZrZn in B2 phase

The structural, electronic and dynamic properties of cesium chloride, ZrRu and ZrZn were studied by employing an ab initio pseudopotential method and a linear response scheme, within the generalized gradient approximation. The calculated lattice constant, bulk modulus and first-order pressure derivative of the bulk modulus were reported in B2 structure and compared with available experimental and other theoretical results. The electronic band structure, partial and total density of states were determined by using the Quantum-Espresso ab initio simulation package based on pseudopotential method. Phonon dispersion curves and density of states were calculated by employing a density functional perturbation theory.     

Optical and photoemission properties of alkali-metal nitrates

The reflection and photoemission spectra of sodium, potassium, rubidium, and cesium nitrates were recorded in the energy interval 5–11.5 eV. The band structure, density of electronic states, and optical functions are calculated within the context of the density functional theory by the pseudopotential method in the basis set of localized sp ³ d ⁵ atomic pseudoorbitals expanded in the plane waves. The experimental and theoretical data are compared, and it is shown that the calculated spectral dependences of the imaginary part of the complex dielectric constant and combined density of states are in satisfactory agreement with the observed reflection and photoemission spectra, which suggests that the processes governed by these phenomena have the zone nature.     

Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn)

First-principles calculations, which is based on the plane-wave pseudopotential approach to the density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical, and thermodynamic properties of SiC, GeC, and SnC. The results of ground state parameters, phase transition pressure and phonon dispersion are compared and agree well with the experimental and theoretical data in the previous literature. The obtained phonon frequencies at the zone-center are analyzed. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as entropy, heat capacity, internal energy, and phonon free energy of SiC, GeC, and SnC in B3 phase.     

Hydrogen storage: Lattice dynamics of orthorhombic NaMgH3

In this work, we investigate the structural, dynamic and thermodynamic properties of NaMgH₃, devoted for hydrogen storage. Density functional theory using pseudopotential methods and generalized gradient approximation has been used. A good agreement between the calculated structural parameters and the experimental data was found. A linear-response approach for the density functional theory is used in order to derive the Born effective charge tensors, the dielectric permittivity tensors, the phonon frequencies at the center of the Brillouin zone, the phonon-dispersion curves and the corresponding density of states for NaMgH₃ material. The obtained phonon frequencies at the zone center (Γ point) for the Raman-active and infrared-active modes are analyzed. Thermodynamic functions using the phonon density of states are also calculated.     

Exciton states in CaF2, SrF2, and BaF2

We have applied the pseudopotential theory to the calculation of exciton states and binding energies for the ionic crystals CaF₂, SrF₂, and BaF₂, using a transfer model. Because of the satisfying agreement between our results and the experimental data in each case, we assume this pseudopotential formalism will describe transfer exciton states and energies in other ionic crystals.     

Calculation of the electronic structure of crystalline and amorphous arsenic

Qualitative differences between crystalline and amorphous arsenic in spectroscopic data are reproduced in chemical pseudopotential calculations of, and a local environment approach to, the density of states of arsenic in the A7 structure and in a three-fold coordinated random network. The changes can be interpreted as a removal of the long interlayer bonds in the crystal, giving a local two-dimensional character to the amorphous density of states.     

First principles lattice dynamical study of the cubic antiperovskite compounds AsNBa3 and SbNBa3

An ab initio pseudopotential plane wave method using linear response approach has been employed to study the lattice dynamics of two cubic antiperovskites AsNBa₃ and SbNBa₃. The bulk properties, elastic constants, phonon dispersion curves, phonon density of states and temperature dependent thermodynamic quantities of both antiperovskites are obtained. The calculated lattice constants, elastic and bulk properties are compared with the available theoretical data. This is the first systematic and quantitative prediction of phonon and thermodynamical properties of these antiperovskite compounds.     

LiGaX2(X=S,Se, Te)的电子结构,光学和弹性性质的第一性原理计算

采用基于第一性原理的密度泛函理论赝势平面波方法,对LiGaX₂(X=S, Se, Te)的能带结构、态密度、光学以及弹性性质进行了理论计算. 能带结构计算表明LiGaS₂ 的禁带宽度为4.146 eV, LiGaSe₂ 的禁带宽度为3.301 eV, LiGaTe₂ 的禁带宽度为2.306 eV; 其价带主要由Ga-4p 层电子和X- np 层电子的能态密度决定; 同时也对LiGaX< 关键词： 电子结构 光学性质 弹性性质 LGX     

Half-metallic magnetism of Co2CrX (X=As, Sb) Heusler compounds: An ab initio study

In this study, we present the electronic, magnetic, and structural properties of two novel half-metallic full-Heusler compounds, Co₂CrAs and Co₂CrSb, in cubic L2₁ geometry. The calculations are based on the density functional theory within plane-wave pseudopotential method and spin-polarized generalized gradient approximation of the exchange-correlation functional. The electronic band structures and density of states of the systems indicate half-metallic behavior with vanishing electronic density of states of minority spins at Fermi level, which yields perfect spin polarization. The calculated magnetic moments of both systems in L2₁ structure are 5.00 μ_B, which are largely localized on the chromium site. The energy gaps in minority spin states are restricted by the 3d-states of cobalt atoms on two different sublattices. The formation enthalpies for both structures are negative indicating stability of these systems against decomposition into stable solid compounds.     

Conductivities in Hot Aluminium Plasma

We perform model calculations for the electrical and thermal conductivity of aluminium plasma within the generalized linear response method of Zubarev for temperatures of (5–25) eV and densities of (0.01–10) g/cm³. The composition in the expanded plasma region is determined by considering higher ionization states up to 5+ and solving the respective system of coupled mass action laws. Besides this chemical picture, a generalized Thomas‐Fermi model is applied to calculate the equation of state and the average charge state of the ions for densities near and above solid state density. Interactions between the various species are treated on T matrix level. Numerical results for the electrical and thermal conductivity of aluminium plasma are compared with experimental data and, for high densities, also with results of a Born approximation with respect to a weak electron‐ion pseudopotential.     

Calculation of diatomic van der Waals systems inert gas atom-halogen type inert gas ion in the ground state

Interatomic potentials are calculated for the systems inert gas ion in the ground state-inert gas atom Ne⁺, Xe⁺-Ne, Ar, Kr, Xe, Fr. The calculation is performed by the effective pseudopotential method using the new form of the polarization interaction potential obtained by calculating the most important polarization diagrams of perturbation theory in the Thomas-Fermi approximation. The quasimolecular states of these van der Waals systems are calculated to refine the available data; some data are obtained for the first time. Translated from ZhurnalStrukturnoi Khimii, Vol. 39, No. 4, pp. 591–595, July–August, 1998     

High temperature and pressure thermodynamics of strontium: A macroscopic approach

Close proximity of d-bands (above) to the Fermi level (E _F) makes the heavy alkaline earth metals (Ca, Sr and Ba) fairly sensitive to external influences like temperature and pressure. Softening of some of the phonon modes at high temperatures and/or pressures implies that anharmonic effects can play an important role in determining lattice dynamics and related properties. In the conventional approach, phonon density of states (p-dos) have to be calculated at each volume to compute free energy and thereby the other thermodynamic properties, which is computationally quite demanding. Using an alternative technique, the mean-field potential (MFP) approach was combined with the relatively soft local pseudopotential to obtain the free energy at different temperatures and pressures. The results for phonon frequency shifts at finite temperatures using the MFP approach and those calculated from p-dos within the quasiharmonic approximation are very similar. This validates the use of the MFP approach coupled with the local pseudopotential to estimate vibrational response of the system at high-temperature and high-pressure environments. The present scheme was used to study various thermophysical properties for elemental strontium at elevated temperatures and pressures, including the high-pressure melting curve and temperature along the shock Hugoniot. Computed results are affirmatively compared and analyzed with other reported data. The present scheme completely bypasses traditional cumbersome calculations, and it is computationally convenient yet accurate.     

NiAl的几何与电子结构

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