R M Wentzcovitch and M L Cohen 1986 J. Phys. C: Solid State Phys. 19 6791 doi:10.1088/0022-3719/19/34/016
R M Wentzcovitch and M L Cohen
Show affiliationsThe 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.
71.20.Nr Semiconductor compounds
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
63.20.D- Phonon states and bands, normal modes, and phonon dispersion
Issue 34 (10 December 1986)
R M Wentzcovitch and M L Cohen 1986 J. Phys. C: Solid State Phys. 19 6791
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