Structural and electronic properties of CaS Crystal: A density functional theory investigation

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	Structural and electronic properties of CaS Crystal: A density functional theory investigation
	Z. J. Chen; H. Y. Xiao; X. T. Zu
	2007
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	391 期号:1 页码:193-198
摘要	We have systematically studied the structural and electronic properties of CaS crystal by means of first-principle calculations. Our results show that this material has indirect-band-gap in the B2 structure and direct band gap in the B1, B3 and B4 structures for CaS. When the pressure is below 36.5 GPa, the B1 structure is the most stable. Above 36.5 GPa this compound will undergo a structural phase transition from the relatively open NaCl structure into the more dense CsCl atomic arrangement. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, 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	Cas Crystal Pseudopotential Approach Electronic Structure Transition Pressure Optical-absorption State Chalcogenides Equations Pressure Sulfides Solids Nacl Mgs
URL	查看原文
WOS记录号	WOS:000244808200031
引用统计	被引频次：34[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/321006/33472
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. Structural and electronic properties of CaS Crystal: A density functional theory investigation[J]. Physica B-Condensed Matter,2007,391(1):193-198.
APA	Z. J. Chen,H. Y. Xiao,&X. T. Zu.(2007).Structural and electronic properties of CaS Crystal: A density functional theory investigation.Physica B-Condensed Matter,391(1),193-198.
MLA	Z. J. Chen,et al."Structural and electronic properties of CaS Crystal: A density functional theory investigation".Physica B-Condensed Matter 391.1(2007):193-198.