Pressure induced phase transition in ZnS

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	Pressure induced phase transition in ZnS
	X. R. Chen; X. F. Li; L. C. Cai; J. Zhu
	2006
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	139 期号:5 页码:246-249
摘要	The phase transition of ZnS from the zincblende (ZB) structure to the rocksalt (RS) structure is investigated by the ab initio plane-wave pseudopotential density functional theory method. It is found that the pressures for transition from the ZB structure to the RS structure are 17.5 GPa from total energy-volume data and 15.4 GPa from equal enthalpies, consistent with the experimental data. From the high pressure elastic constants obtained, we find that the ZB structure ZnS is unstable when the applied pressure is larger than 17 GPa. Moreover, the dependence of the normalized primitive cell volume V/V-0 on pressure P can also be successfully obtained. (c) 2006 Elsevier Ltd. All rights reserved.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. chinese acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
关键词	Zns Generalized Gradient Approximation Transition Phase Elastic Constants Electrical Resistance Cell Thermodynamic Properties 1st-principles Calculations Elastic-constants Structural-properties Energy Zinc Calibration Stability Crystals
URL	查看原文
WOS记录号	WOS:000239777100012
引用统计	被引频次：57[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/321006/34155
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. R. Chen,X. F. Li,L. C. Cai,et al. Pressure induced phase transition in ZnS[J]. Solid State Communications,2006,139(5):246-249.
APA	X. R. Chen,X. F. Li,L. C. Cai,&J. Zhu.(2006).Pressure induced phase transition in ZnS.Solid State Communications,139(5),246-249.
MLA	X. R. Chen,et al."Pressure induced phase transition in ZnS".Solid State Communications 139.5(2006):246-249.