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

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• 作者：Shouxin Cui ; Wenxia Feng ; Haiquan Hu ; Zhenbao Feng ; Yuanxu Wang
• 关键词：BBi ; Elasticity ; Phase transitions ; Electronic band structure
• 刊名：Computational Materials Science
• 出版年：2010
• 出版时间：February 2010
• 年：2010
• 卷：47
• 期：4
• 页码：968-972
• 全文大小：648 K

文摘

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.