In the present work, we report first principles calculations of the near-neighbor distance (bond length) and the average energy gap using the pseudopotential plane wave method, in the framework of the density functional theory (DFT) within the local density approximation (LDA) and the Hartwigzen-Goedecker-Hutter (HGH) scheme for the pseudopotential of Boron-Bismuth compound in its structure zincblende phase. The refractive index, the plasmon energy, the force constants, the lattice energy, the homopolar and heteropolar energies, the ionicity, the linear optical susceptibility, the hardness, the dielectric constants, the Debye temperature and the melting temperature are then predicted by mean of some simple emperical formulas. The results obtained are analyzed and compared with the available theoretical data of the literature

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Based on the experimental equations of state (EOS) of the parameters reported in the literature, in the present work, we reproduced the variation in the unit cell volume up to phase transition pressure for calcium-based chalcogenide CaX (X  S, Se, Te) semiconductor materials. We also studied the high-pressure effect on the crystal density, isothermal bulk modulus, the first order pressure derivative of the isothermal bulk modulus, and the Grüneisen parameter for CaX (X  S, Se, Te) binary compounds. It was found that, as the pressure increases, both the crystal density and the isothermal bulk modulus increase, while the first order pressure derivative of the bulk modulus and the Grüneisen parameter decrease gradually for all materials of interest. Similar behaviors of all these parameters against pressure were observed for several materials in the literature.

The present work aims to predict the elastic constants and other significant properties of ordered BxAl1-xSb (0 ≤ x ≤ 1) ternary semiconducting alloys. We report the initial results of the elastic stiffness constants, the bulk modulus, the aggregate shear modulus, the Cauchy ratio, the aggregate Young’s modulus, the Born ratio, the isotropy factor, the fracture toughness and the longitudinal, transverse and average sound velocities. The Debye temperature and the melting point were also predicted using two different empirical expressions. Except the Cauchy ratio, which decreases with enhancing boron content x, all other physical quantities of BxAl1-xSb alloys increase gradually and monotonically with increasing of boron concentration x in the range 0-1. Our obtained data for BSb and AlSb binary semiconducting compounds are discussed and analyzed in comparison with experimental and other theoretical values of the literature. Generally, our data for BSb and AlSb are in good agreement with other results reported previously in literature. Indeed, our obtained value (335.82 K) of the Debye temperature for AlSb compound overestimates the result (328.6 K) reported by Salehi et al. by around 2.03%, while that (1520 K) of the melting point for BSb overestimates the result (1500 K) reported recently by Bioud et al. by around 1.34%. Furthermore, to the best of our knowledge, no theoretical or experimental data were reported in the literature on the elastic constants and other properties for BxAl1-xSb alloys to compare with them.

The object of the present work is to study the equation of state (EOS) and the temperature dependence of the vibrational constant pressure heat capacity, the adiabatic bulk modulus Bs and the pressure derivative of the isothermal bulk modulus of cubic rock-salt Aluminum nitride under high pressure up to 100 GPa. In addition, the isothermal bulk modulus and the Debye temperature θD versus pressure at 1800 K are presented. Some structural and thermophysical properties used here are taken from our previous paper published in J. Electron. Mater. (2018) DOI: 10.1007/s11664-018-6169-x. The results obtained are analyzed and compared with other data of the literature.