期刊
PHYSICA B-CONDENSED MATTER
卷 405, 期 17, 页码 3658-3664出版社
ELSEVIER
DOI: 10.1016/j.physb.2010.05.061
关键词
FPLAPW calculations; Elastic properties; Quantum theory of atoms in molecules; Chemical bonding in semiconductors
资金
- Spanish Ministerio de Innovacion y Ciencia
- European Union [CTQ2006-02976, CTQ2009-08376]
- MALTA group [CSD2007-0045]
- Spanish MEC
Full-potential linearized augmented plane waves (FPLAPW) calculations have been used to determine the equilibrium properties and elastic constants of the chalcopyrite phase of AgGaSe2. The topological analysis of the electron density shows a clear polar bonding, with the integrated basin charges revealing a clear dominance of the covalent over the ionic character. The bonding analysis also provides a partition of the bulk modulus and compressibility into atomic contributions. Se is seen to dominate the global behavior (B=51.2 GPa), with a local bulk modulus intermediate between the values of the other two atoms: 44.8 (Ga), 51.1 (Se), and 56.6 GPa (Ag). (C) 2010 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据