The structural, phase stability, elastic and electronic properties of Sb-doped BBi have been systematically investigated in the zinc blende phase by means of the first-principle approach based on the density functional theory (DFT). The structural and elastic properties were computed by using the generalized gradient approximation proposed by Wu and Cohen (WC-GGA). Specifically, the calculated basic structural parameters, such as the lattice constant and bulk modulus, are in good agreement with the existing experimental measurements and theoretical calculations. The phase stability of BBi_1-xSb_x alloys in the zinc blende and rock salt phases has been investigated with the determination of the transition pressures (Pt) from the zinc blende (B3) to the rock salt (B1) phase. The electronic band structures were determined using the Tran–Blaha-modified Johnson functional. Furthermore, we investigated the mechanical properties and anisotropic behavior of the BBi_1-xSb_x alloys.

通过基于密度泛函理论（DFT）的第一原理方法，对掺锌Sb的BBi的结构，相稳定性，弹性和电子性能进行了系统研究。通过使用Wu和Cohen（WC-GGA）提出的广义梯度近似来计算结构和弹性特性。具体而言，计算出的基本结构参数，例如晶格常数和体积模量，与现有的实验测量和理论计算非常吻合。BBi _1-x Sb _x的相稳定性已经研究了锌共混物和岩盐相中的合金，并确定了从锌共混物（B3）到岩盐（B1）相的转变压力（Pt）。使用Tran–Blaha修饰的Johnson函数确定电子能带结构。此外，我们研究了BBi _1-x Sb _x合金的力学性能和各向异性行为。