Abstract. 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 Gamma . 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.

Print publication: Issue 34 (10 December 1986)