First‐principles elastic properties of BAs

Abstract

ABSTRACT:We used an ab initio total energy pseudopotential technique within the density functional theory in the local-density approximation to determine the full set of first-order elastic constants of BAs, which have not been established experimentally. We also calculated the bulk modulus, the optical phonon frequency at the ⌫ point, and we present a study of the electronic band structure. Finally we also determined the pressure dependence of the elastic constants C ij. Due to the absence of the experimental data our results can be considered as reliable predictions of the elastic moduli and the pressure derivatives.

Characterisation of the high-pressure structural transition and elastic properties in boron arsenic

“…The obtained high pressure elastic constants indicated a close agreement with the reported literature data. [11] In addition, other calculated parameters such as shear modulus, Young modulus, Kleinman parameter, anisotropy parameter and Poisson ratio are also presented in this work.…”

“…From these curves, one can see that all the calculated elastic constants are everywhere positive and increase monotonically with the pressure except for C 44 which slowly decreases in the B1 structure. In Table2, we present the elastic constants of two structures under high pressure, in comparison with the theoretical work of Herrera-Cbrera et al[11]…”

“…Especially, the elastic constants of materials at high pressures are essential in order to predict and understand material response, strength, and so on. [6−10] In recent years, several theoretical methods have been applied successfully to the calculation of elastic constants of BAs, such as the first-principles pseudopotential total energy method based on the density-functional theory (DFT) within the local density approximation (LDA) [11] and the augmented plane-wave plus local-orbitals (APW+LO) method. [12] However, only very few theoretical investigations on elastic properties with the pressures have been reported in the literature.…”