Prediction of high-pressure NaCl-phase of AlP,AlAs and AlSb compounds

The phase transition of AlP, AlAs and AlSb under pressure is studied from the electronic theory of solids by using our presented binding force, which includes mainly covalent interactions in the pseudo-potential formalism and partially ionic interactions. The partially ionic forces bring the essential contributions to the high-pressure phase of AlP, AlAs and AlSb, and stabilize the NaCl-type structure for the high-pressure phase of these compounds, although not reported experimentally. Then, numerical results for the transition pressure, the volume discontinuity, the transition heat and the lattice parameter in NaCl-type lattice of AlP, AlAs and AlSb are predicted theoretically.     

Equation of state and compression effect on the bulk modulus of AlP,AlAs and AlSb compounds

The equation of state and the pressure effect on the bulk modulus of AlP, AlAs and AlSb are studied from the electronic theory of solids by using our presented binding force, although not reported experimentally. The obtained results of the pressure-volume relations involving the pressure- induced phase transition are useful to estimate the experimental data of these compounds. The obtained bulk modulus increases with the crystal volume compressed, and the pressure derivative of the bulk modulus for AlP, AlAs and AlSb is estimated theoretically.     

Phonon dispersion in aluminium arsenide and antimonide

The phonon dispersion curves for aluminium arsenide and antimonide have been investigated by using a deformation bond approximation model. The results obtained from this model are compared with the experimental values wherever it is available. Since there is no complete experimental phonon dispersion curves for AlAs, we could not compare our calculated results, but the results of AlSb have been compared with the inelastic neutron scattering measurements at 15 K. However, we compare the phonon frequencies of AlAs and AlSb at critical points of the Brillouin zone obtained by our calculations and Raman spectroscopy measurements. This model predicts the phonon modes satisfactorily in all the symmetry directions of the Brillouin zone (BZ). The spectrum has similar features as observed in other III–V compound semiconductors.     

闪锌矿结构AlN、AlP、AlAs和AlSb电子结构和光学性质的第一性原理研究

本文采用基于密度泛函理论下的第一性原理平面波赝势从头算量子力学方法,对闪锌矿结构AlN、AlP、AlAs和AlSb的电子结构和光学性质进行了研究。分析比较了这些化合物的能带结构、态密度、介电函数及折射率等性质,总结Al与不同Ⅴ族元素形成化合物时的性质变化规律。结果表明,四种材料有着相似的能带结构,都是间接带隙宽禁带半导体,但是在导带底AlN的能态结构与其它三种材料明显不同。随着从AlN到AlSb的变化,光学性质曲线发生红移。     

Phonon dispersion relations of tetrahedrally-bonded crystals

The lattice dynamics of the tetrahedrally-bonded compounds is formulated from first principle by using a model of binding force proposed by us, which mainly includes covalent interactions in the perturbational treatment based on the pseudopotential formalism and also partly on ionic interactions. Numerical calculations are performed for GaP and ZnS. In spite of our introducing no adjustable parameter except the optical phonon-frequency splitting in the long-wavelength limit, the resulting phonon dispersion curves are qualitatively in good agreement with the observed data. We show that ionic contributions are important for the optical phonon frequencies of these compounds.     

Intervalley Γ- X Deformation Potentials in Ⅲ-V Zincblende and Si Semiconductors by Ab Initio Pseudopotential Calculations

Intervalley Γ- X deformation potential constants (IVDP's) have been calculated by first principle pseudopotential method for the Ⅲ-V zincblende semiconductors Alp, AlAs, AlSb, Gap, GaAs, GaSb, InP, ZnAs and ZnSb. As a pro to type crystal we have also carried out calculations on Si. When comparing the calculated IVDP's of LA phonon for Gap, InP and InAs and LO phonon for AlAs, AlSb, GaAs, GaSb and InSb with a previous calculation by EPM in rigid approximation, good agreements are found. However, our ab initio pseudopotential results of LA phonon for AlAs, AlSb, GaAs, GaSb and InSb and LO phonon for Gap, InP and ZnAs are about one order of magnitude smaller than those obtained by EPM calculations, which indicate that the electron redistributions upon the phonon deformations may be important in affecting Γ- X intervalley shatteri'ngs for these phonon modes when the anions are being displaced. In our calculations the phonon modes of LA and LO at X point have been evaluated in frozen phonon approximation. We have obtained, at the same time, the LAX and LOX phonon frequencies for these materials from total energy calculations. The calculated phonon frequencies agree very well with experimental values for these semiconductors.     

Total energy, equation of state and bulk modulus of AlP, AlAs and AlSb semiconductors

Recently proposed model potential which combines both linear and quadratic types of interactions is employed for the investigation of some properties like the total energy, equation of state and bulk modulus of AlP, AlAs and AlSb semiconductor compounds using higher-order perturbation theory. The model potential parameter is determined using zero pressure condition. The ratio of the covalent bonding termE _cov to the secondorder termE ₂ is 6.77% to 11.85% which shows that contribution from higher order terms are important for zinc-blende-type crystals. The calculated numerical results of the total energy, energy band gap at Jones-zone face and bulk modulus of these compounds are in good agreement with the experimental data and found much better than other such theoretical findings. We have also studied pressure-volume relations of these compounds. The present study is carried out using six different screening functions along with latest screening function proposed by Sarkaret al. It is found from the present study that effect of exchange and correlation is clearly distinguishable.     

Lattice vibrational properties of uranium pnictides

Lattice vibrational properties of uranium pnictides have been studied using breathing shell model (BSM) which includes breathing motion of electrons of the U-atoms due tof−d hybridization. The phonon dispersion curves of U-pnicitides calculated from the present model agree reasonably well with the measured data. A comparison has been made between BSM and our results reported earlier obtained from three-body force rigid ion model to reveal the importance of the short-range electron-phonon interactions in these compounds. We also report, for the first time, the two phonon density of states and specific heat for these compounds.     

A simple model for the surface energy of ionic crystals

The surface energy of ionic materials is empirically related to bulk properties (elastic constants, electronic dielectric constant and optical band gap) through an analysis of the cleavage force. This is evaluated at small and large separations of the two crystal halves from phonon dispersion curves and from van der Waals interactions, respectively, and these two limiting behaviours are connected by a scaling hypothesis introduced for metals by Kohn and Yaniv. The experimental data that are available for a few ionic crystals seem to satisfy the suggested relation, with an empirical universal parameter which has roughly the same value as determined for metals.     

Phonon anomalies in intermediate valence compounds

Phonon anomalies in the intermediate valence compounds SmS, TmSe and YS were studied extensively using a three-body force rigid shell model. Three-body interactions were used because, due to valence fluctuations, the radii of rare-earth ions change significantly and, therefore, the amount of overlap with neighboring chalcogen ions also changes. Change in the radii of the rare-earth ions results in the deformation of the rare-earth ions, whereas change in the amount of overlap with the neighboring chalcogen ion gives rise to long-range three-body interactions between the transferred charges of the lattice. Both of these changes strongly influence the phonon dispersion curves, particularly along the zone boundary. Results obtained from the model are in agreement with the measured data for phonon dispersion as compared to the results obtained using a three-body rigid ion model. Results for Debye temperature variations and two-phonon IR/Raman spectra for these crystals have also been presented, probably for the first time, but could not be compared with experimental data due to their non-availability.     

Application of three body force shell model to the lattice dynamics of transition metal oxides MnO,CoO and NiO

Lattice dynamics of some transition metal oxides has been studied using the three body force shell model. Reasonably good fits with the experimental phonon dispersion curves have been obtained by choosing values of molecular electronic polarisability substantially lower than those derived from the dielectric constant. This result is similar to those obtained in many other crystals which are not ideally ionic.     

Lattice dynamics of CsF by extended three-body force shell model

Detailed calculations are presented for the phonon dispersion curves and two-phonon Raman spectra of cesium fluoride. The model applied for the purpose is the extended three-body force shell model which takes account of three-body and second-neighbour interactions. Theoretical predictions and experimental data are in almost exact agreement.     

Lattice dynamics of alkali cyanide crystals

The recent microscopic model of Michel and Naudts for the interaction of ionic vibrational displacements and molecular rotational displacements is combined with the lattice dynamical shell model to calculate phonon dispersion curves of KCN and NaCN. Very good agreement with the existing experimental data is obtained. In particular, the upward dispersion of the TA phonon branches, characteristic of the alkali cyanide crystals, is well reproduced.     

Phonon properties of rare earth ytterbium pnictides

We report for the first time the complete phonon dispersion curves for the ytterbium pnictide compounds (YbN, YbP and YbAs) using a breathing shell model to establish their predominant ionic nature. The calculated results also show that this group of rare earth compounds does not show any elastic and phonon anomalies which are the characteristic features of other rare earth compounds. We emphasize the need for further Raman and neutron scattering measurements.     

Lattice dynamics of black phosphorus

Phonon dispersion curves of black phosphorus are calculated using the force constant model, in which the valence force model is assumed for intralayer interatomic interactions and the axially symmetric force model for interlayer ones. Ten force constants in all are determined by “least-squares” fitting to optical Г-phonons and the symmetry relations between sound velocities. The phonon dispersion curves calculated are applied successfully to interpretation of experiments on the first and second order Raman spectra, effective Debye temperature, and inelastic neutron scattering. Large discrepancy between the calculated and observed linear compressibilities exists.     

Comparative Study on the Interatomic Force Constants and Elastic Properties of Zinc-Blende AlN,AlP, and AlAs

JETP Letters - The lattice constants, interatomic force constants and elastic constants of zinc-blende AlN, AlP and AlAs are calculated by ab initio pseudopotential plane wave method. The...     

Electronic and optical properties of LiMgN, LiMgP and LiMgAs under hydrostatic pressure

First principles calculations, by means of the full-potential linearized augmented plane wave method within the local density approximation, were carried out for the effect of pressure on the electronic and optical properties of the filled tetrahedral compounds LiMgN, LiMgP and LiMgAs. The bandgap pressure coefficient trend in the ternaries is found to be similar to the one encountered in the zinc-blende-like AlX. The first order bandgap pressure coefficient a^Γ-Γ in LiMgN is larger than the corresponding one in AlN, while it is smaller in LiMgP and LiMgAs compared to the one in AlP and AlAs. The predicted values of the dielectric constants for LiMgN, LiMgP and LiMgAs are close to those of the binary compounds AlN, AlP and AlAs.     

Ab initio calculations of the deformation potentials for intervalley phonon-assisted transitions in АIIIВV crystals with sphalerite structure

Completely self-consistent ab initio calculations of scattering of electrons between the lowest minima of the conduction band by short-wavelength phonons are performed for the first time for a group of А ^III В ^V semiconductor crystals. The structure constants, electron and vibrational spectra, and probabilities of scattering are calculated for the crystals from unified positions within the electronic density functional method. The theory does not involve any phenomenological assumptions on positions of minima in the conduction band, effective carrier masses, interatomic forces, or scattering probabilities. The electron-phonon coupling constants (the deformation potentials) for actual Γ−X, Γ−L, and X−L transitions for scattering between the nonequivalent X−X and L−L valleys in the conduction bands of AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, and InSb crystals with sphalerite structure are calculated. Results obtained are compared with theoretical calculations within the phenomenological rigid ion model and with those performed by the selfconsistent frozen phonon method.     

Temperature dependence of Raman linewidth and shift in CuI

The temperature dependence of the optical phonon linewidth and frequency shift in CuI has been measured in the temperature range of 4.2 ～ 300 K. Utilizing phonon dispersion curves obtained from neutron scattering measurements, the linewidths and frequency shifts are calculated in terms of three-phonon interactions proposed by Pine and Tannenwald. The experimental results for the change in linewidth and frequency with temperature are in good agreement with this theory.