Elastic and piezoelectric properties, sound velocity and Debye temperature of (B3) boron–bismuth compound under pressure

Abstract

Pseudopotential plane-wave method (PP–PW) based on density functional theory (DFT) and density functional perturbation theory (DFPT) within the Teter and Pade exchange-correlation functional form of the local spin density approximation (LSDA) is applied to study the effect of pressure on the elastic and piezoelectric properties of the (B3) boron–bismuth compound. The phase transition, the independent elastic stiffness constants, the bulk modulus, the direct and converse piezoelectric coefficients, the longitudinal, transverse, and average sound velocities, and finally the Debye temperature under pressure are studied. The results obtained are generally lower than the available theoretical data (experimental data are not available) reported in the literature.