Ab initio study of structural phase stability and elastic properties of ScSb and YSb under pressure effect

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• 作者：A. Bouhemadou ; R. Khenata
• 关键词：ScSb and YSb ; Ab initio calculation ; FP-APW + lo ; Structural properties ; Phase transition ; Elastic constants
• 刊名：Physics Letters A
• 出版年：2007
• 期刊代码：57_03759601
• 类别：ph
• 出版时间：12 March 2007
• 卷：362
• 期：5-6
• 页码：476-479
• 文件大小：211 K

摘要

A theoretical studies of structural, elastic and high pressure properties in MSb (M = Sc, Y) are performed, using the full-potential augmented plane wave plus local orbitals method (FP-APW + lo). The equilibrium lattice constant and the bulk modulus agree well with the experiments. The pressures at which these compounds undergo structural phase transition from NaCl (B1) to CsCl (B2) phase were found to be in good agreement with the available experimental data. We have determined the elastic constants ration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TVM-4M6S91X-3&_mathId=mml61&_user=10&_cdi=5538&_rdoc=29&_acct=C000050221&_version=1&_userid=10&md5=3fd79dff11f17215d471185850164fae" title="Click to view the MathML source">C₁₁, ration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TVM-4M6S91X-3&_mathId=mml62&_user=10&_cdi=5538&_rdoc=29&_acct=C000050221&_version=1&_userid=10&md5=82eced87f76b5ed441e6f902e905778e" title="Click to view the MathML source">C₁₂ and ration:none; color:black" href="/science?_ob=MathURL&_method=retrieve&_udi=B6TVM-4M6S91X-3&_mathId=mml63&_user=10&_cdi=5538&_rdoc=29&_acct=C000050221&_version=1&_userid=10&md5=2460285eb2b3746a209e8a5b87eed771" title="Click to view the MathML source">C₄₄ at zero pressure in both B1 and B2 structures, which have not been established neither experimentally nor theoretically. Further, we have also calculated the pressure dependence of the elastic constants.