FIRST-PRINCIPLES STUDY OF STRUCTURAL AND ELECTRONIC-PROPERTIES OF BSB

We have performed the first ab initio investigation of the boron compo und BSb with zinc-blende structure, and have compared its structural a nd electronic properties with those of other boron compounds such as B N, BP, and BAs. The calculations are performed using a planewave expan sion within the local density approximation and the pseudopotential ap proximation. Results are given for the lattice constant, bulk modulus, band structure, and total valence charge density. The electronic band structure of BSb proved to have features that differ from those of ot her III-V materials. It is found that BSb is less ionic than other III -V compounds, with an indirect band gap, and presents the same anomalo us behaviour as BP and BAs.