First-principles elastic constants and electronic structure of BP, BAs, and BSb

Abstract

We have carried out a first-principles total-energy calculation of the structural and the elastic properties for the series of boron compounds BP, BAs, and BSb. We have applied the augmented plane-wave plus local-orbitals method with both the local-density approximation (LDA) and the generalized gradient approximation (GGA). Since there have been no previous theoretical or experimental determinations, our calculations provide the first available information on the elastic constants of these materials. The elastic constants have been derived by the stress-strain relation. We have calculated all of the equilibrium structural parameters for both phases: rock salt and zinc blende structures. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)