Ab initio pseudopotential studies of the pressure dependences of structural, electronic and optical properties for GaN

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	Ab initio pseudopotential studies of the pressure dependences of structural, electronic and optical properties for GaN; Ab initio pseudopotential studies of the pressure dependences of structural, electronic and optical properties for GaN
	G. Y. Gao; K. L. Yao; Z. L. Liu; Y. L. Li; Y. C. Li; Q. M. Liu
	2006 ; 2006
发表期刊	Solid State Communications ; Solid State Communications
ISSN	0038-1098 ; 0038-1098
卷号	138 期号:10-11 页码:494-497
摘要	The structural, electronic and optical properties of GaN across its pressure induced phase transformation from the B4 (wurtzite structure) to the B1 (NaCl structure) phase have been studied. The calculations are based on the ab initio plane-wave pseudopotential density functional theory within the generalized gradient approximation for the exchange-correlation potential. The predicted phase transition pressure 45.8 GPa and the optimized lattice constants of B4 GaN under ambient pressure are in very good agreement with experimental and theoretical results. We find that the electronic and optical properties of GaN under high pressure are quite different from those under ambient pressure. (c) 2006 Elsevier Ltd. All rights reserved.; The structural, electronic and optical properties of GaN across its pressure induced phase transformation from the B4 (wurtzite structure) to the B1 (NaCl structure) phase have been studied. The calculations are based on the ab initio plane-wave pseudopotential density functional theory within the generalized gradient approximation for the exchange-correlation potential. The predicted phase transition pressure 45.8 GPa and the optimized lattice constants of B4 GaN under ambient pressure are in very good agreement with experimental and theoretical results. We find that the electronic and optical properties of GaN under high pressure are quite different from those under ambient pressure. (c) 2006 Elsevier Ltd. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;gao, gy (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;guoying_gao@163.com ; huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;gao, gy (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;guoying_gao@163.com
关键词	Semiconductors Semiconductors Phase Transition Phase Transition Electronic Structure Electronic Structure Optical Optical Properties Properties Generalized Gradient Approximation Generalized Gradient Approximation Iii-v Nitrides Iii-v Nitrides Phase-transition Phase-transition Gallium Nitride Gallium Nitride Stability Stability Inn Inn Aln Aln
URL	查看原文 ; 查看原文
WOS记录号	WOS:000238895800004 ; WOS:000238895800004
引用统计	被引频次：19[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/321006/34213
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	G. Y. Gao,K. L. Yao,Z. L. Liu,et al. Ab initio pseudopotential studies of the pressure dependences of structural, electronic and optical properties for GaN, Ab initio pseudopotential studies of the pressure dependences of structural, electronic and optical properties for GaN[J]. Solid State Communications, Solid State Communications,2006, 2006,138, 138(10-11):494-497, 494-497.
APA	G. Y. Gao,K. L. Yao,Z. L. Liu,Y. L. Li,Y. C. Li,&Q. M. Liu.(2006).Ab initio pseudopotential studies of the pressure dependences of structural, electronic and optical properties for GaN.Solid State Communications,138(10-11),494-497.
MLA	G. Y. Gao,et al."Ab initio pseudopotential studies of the pressure dependences of structural, electronic and optical properties for GaN".Solid State Communications 138.10-11(2006):494-497.