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.
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Wentzcovitch et al. (1986) studied this question.
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