Theory of structural and electronic properties of bas

The pseudopotential method within the local density approximation is used to investigate the structural and electronic properties of the most covalent of the III-V semiconductors, BAs. Results are given for the bulk modulus, lattice constant, cohesive energy and frequency of the to phonon mode at. The electronic band structure and charge density are also discussed and shown to have features that differ from those of the other III-V compounds. In particular there is evidence for a reversal of the usual charge transfer between cation and anion.