Density functional theory investigation on structural properties of MgS crystal

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	Density functional theory investigation on structural properties of MgS crystal
	Z. J. Chen; H. Y. Xiao; X. T. Zu
	2005
发表期刊	Acta Physica Sinica
ISSN	1000-3290
卷号	54 期号:11 页码:5301-5307
摘要	We have systematically studied the structural and electronic properties of MgS crystal by means of accurate first principle calculations. Our results show that this crystal has indirect band gap in the B1 structure and direct band gap in the B2,B3 and the B4 structures. Energy band width of the B2 structure is the smallest. When the pressure is below 200.3 GPa, the B1 structure of MgS crystal is most stable. Above 200.3GPa this compound would undergo a structural phase transition from the relatively loose NaCl structure to the more dense CsCl atomic arrangement.
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 110016, peoples r china.;zu, xt (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xtzu@uestc.edu.cn
关键词	Mgs First Principles Pseudopotential Method Electronic Structure Transition Pressure Electronic-structure Optical-properties Magnesium Sulfide Epitaxial-growth Phase-transition Band-structure 1st-principles Superlattices Substrate Energy
URL	查看原文
WOS记录号	WOS:000233221800055
引用统计	被引频次：20[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/321006/34821
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. Density functional theory investigation on structural properties of MgS crystal[J]. Acta Physica Sinica,2005,54(11):5301-5307.
APA	Z. J. Chen,H. Y. Xiao,&X. T. Zu.(2005).Density functional theory investigation on structural properties of MgS crystal.Acta Physica Sinica,54(11),5301-5307.
MLA	Z. J. Chen,et al."Density functional theory investigation on structural properties of MgS crystal".Acta Physica Sinica 54.11(2005):5301-5307.