A comparative first-principles study of ZnS and ZnO in zinc blende structure

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	A comparative first-principles study of ZnS and ZnO in zinc blende structure; A comparative first-principles study of ZnS and ZnO in zinc blende structure
	S. Q. Wang
	2006 ; 2006
发表期刊	Journal of Crystal Growth ; Journal of Crystal Growth
ISSN	0022-0248 ; 0022-0248
卷号	287 期号:1 页码:185-188
摘要	The elastic, dielectric and thermodynamic properties of zinc blende ZnS and ZnO are comparatively studied using first-principles ground-state and response-function calculations. Our results show that the two phases have similar dielectric properties. ZnO has a larger bulk modulus, but it becomes soft more quickly than ZnS as temperature raises. The linear expansion coefficient of ZnS is several times larger than ZnO at room temperature. The reasons for the differences in physics properties are explained from the features in atomic combination of the two phases. (c) 2005 Elsevier B.V. All rights reserved.; The elastic, dielectric and thermodynamic properties of zinc blende ZnS and ZnO are comparatively studied using first-principles ground-state and response-function calculations. Our results show that the two phases have similar dielectric properties. ZnO has a larger bulk modulus, but it becomes soft more quickly than ZnS as temperature raises. The linear expansion coefficient of ZnS is several times larger than ZnO at room temperature. The reasons for the differences in physics properties are explained from the features in atomic combination of the two phases. (c) 2005 Elsevier B.V. All rights reserved.
部门归属	chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110015, peoples r china.;wang, sq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110015, peoples r china;sqwang@imr.ac.cn ; chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110015, peoples r china.;wang, sq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110015, peoples r china;sqwang@imr.ac.cn
关键词	Zinc Compounds Zinc Compounds Zno Zno Optoelectronics Optoelectronics Semiconducting Ii-vi Materials Semiconducting Ii-vi Materials Functional Perturbation-theory Functional Perturbation-theory Thermal-expansion Thermal-expansion Semiconductors Semiconductors Constants Constants Pressure Pressure
URL	查看原文 ; 查看原文
WOS记录号	WOS:000234982100035 ; WOS:000234982100035
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/321006/34522
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. Q. Wang. A comparative first-principles study of ZnS and ZnO in zinc blende structure, A comparative first-principles study of ZnS and ZnO in zinc blende structure[J]. Journal of Crystal Growth, Journal of Crystal Growth,2006, 2006,287, 287(1):185-188, 185-188.
APA	S. Q. Wang.(2006).A comparative first-principles study of ZnS and ZnO in zinc blende structure.Journal of Crystal Growth,287(1),185-188.
MLA	S. Q. Wang."A comparative first-principles study of ZnS and ZnO in zinc blende structure".Journal of Crystal Growth 287.1(2006):185-188.