First principles studies of phase stability, electronic and elastic properties in BBi compound

An investigation into the structural stabilities, electronic and elastic properties of BBi was conducted by using the first-principles calculations. The calculations indicate there exits a pressure-induced structural phase transition from the ambient zinc-blende (B3) phase to rock-salt (B1) phase above 24.5 GPa. The first reported Cmcm phase will appear above 87.9 GPa. The calculated valence charge density and density of states show that there exists a charge transfer toward the cation B atom. The pressure dependence of the elastic constants (C-ij) and the aggregated elastic modulus have been investigated. Moveover, the variations of Debye temperature, the longitudinal and transverse elastic wave velocities with pressure have been presented. Crown Copyright (C) 2009 Published by Elsevier B.V. All rights reserved.