First principles study of structural phase transition of YSb and ScSb compounds

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	First principles study of structural phase transition of YSb and ScSb compounds
	Z. J. Chen; H. Y. Xiao; X. T. Zu
	2007
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	141 期号:7 页码:359-364
摘要	High pressure induced phase transition of YSb and ScSb compounds have been studied using Density Functional Theory method within Generalized Gradient Approximation. It was found that the phase transition from the NaCl-type (B1) to a CsCl-type structure (B2) began to occur at around 29 GPa for YSb compound, agreeing well with available experiments and theoretical calculations. For ScSb compound it was suggested that structural phase transition from B1 to B2 will occur at about 40 GPa, differing greatly with experimental and theoretical results. The finding that the transition pressures increase with decreasing lattice constant in the NaCl-type structure for YSb and ScSb compounds was found to be similar to the phenomena observed for LnSb (Ln: lanthanide) compounds. Mulliken charge and overlap population analysis revealed that YSb and ScSb compounds in B1 structure show similar interaction between anion and cation, while in B2 structure a higher degree of covalency was found for ScSb than that in YSb. Also, DOS and band structure of these two compounds in B1 and B2 structures were presented and analyzed. (c) 2006 Elsevier Ltd. All rights reserved.
部门归属	univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. acad sinica, int ctr mat phys, shenyang 110015, peoples r china.;zu, xt (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xiaotaozu@yahoo.com
关键词	Crystal Binding And Equation Of State Electronic Band Structure Phase Transition Nacl-type Structure High-pressures Pseudopotentials State
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WOS记录号	WOS:000244423600001
引用统计	被引频次：19[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33473
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Z. J. Chen,H. Y. Xiao,X. T. Zu. First principles study of structural phase transition of YSb and ScSb compounds[J]. Solid State Communications,2007,141(7):359-364.
APA	Z. J. Chen,H. Y. Xiao,&X. T. Zu.(2007).First principles study of structural phase transition of YSb and ScSb compounds.Solid State Communications,141(7),359-364.
MLA	Z. J. Chen,et al."First principles study of structural phase transition of YSb and ScSb compounds".Solid State Communications 141.7(2007):359-364.