Transition phase and electronic structure of SrS under pressure from first-principles calculations

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	Transition phase and electronic structure of SrS under pressure from first-principles calculations
	L. Y. Lu; J. J. Tan; O. H. Jia; X. R. Chen
	2007
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	399 期号:1 页码:66-69
摘要	The transition phase and the electronic properties of SrS in the NaCl structure (B1) and the CsCl structure (B2) are investigated by ab initio plane-wave pseuclopotential density functional theory method. The transition pressure obtained is in good agreement with the experimental data and other theoretical results. The pressure and temperature dependences of the band gaps of SrS in the B1 structure are presented. It is found that the effect of pressure on energy gaps is contrary to that of temperature. For SrS in the B2 structure, the pressure dependence of the band gaps is also plotted. The calculated metallization pressure is 63.3 GPa, well consistent with experimental and other theoretical data. (c) 2007 Elsevier B.V. All rights reserved.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. chinese acad sci, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
关键词	Electronic Structure Generalized Gradient Approximation High Pressure Srs Solids Srte
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WOS记录号	WOS:000249296000012
引用统计	被引频次：31[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/321006/33737
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Y. Lu,J. J. Tan,O. H. Jia,et al. Transition phase and electronic structure of SrS under pressure from first-principles calculations[J]. Physica B-Condensed Matter,2007,399(1):66-69.
APA	L. Y. Lu,J. J. Tan,O. H. Jia,&X. R. Chen.(2007).Transition phase and electronic structure of SrS under pressure from first-principles calculations.Physica B-Condensed Matter,399(1),66-69.
MLA	L. Y. Lu,et al."Transition phase and electronic structure of SrS under pressure from first-principles calculations".Physica B-Condensed Matter 399.1(2007):66-69.