First principles study of structural, electronic and optical properties of KCl crystal

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	First principles study of structural, electronic and optical properties of KCl crystal
	Z. J. Chen; H. Y. Xiao; X. T. Zu
	2006
发表期刊	Chemical Physics
ISSN	0301-0104
卷号	330 期号:1-2 页码:40916
摘要	The structural, electronic and optical properties of KCl crystal in B1, B2, B3 and T1 structures have been systematically studied using first-principle pseudopotential calculations. In addition, pressure-induced phase transition has also been investigated. It was found that when the pressure is below 2.8 GPa, the B1 structure is the most stable. Above 2.8 GPa KCl crystal will undergo a structural phase transition from the relatively open NaCl structure into the more dense CsCl atomic arrangement. Our results also suggested that at about 1.2 GPa structural phase transition from B3 to T1 will occur. When the pressure arrives at 39.9 GPa, the phase transition will occur from B2 to T1. In addition, we found KCl Crystal has indirect band gap in B2 structure and direct band gap in B1, B3 and T1 structures. The band gap value is the smallest in the T1 structure and is the largest in the B1 and 133 structures. Our calculations are found to be in good agreement with available experimental and theoretical results. The dielectric function and energy loss function of KCl crystal in four structures (B1, B2, B3 and T1) have been calculated as well as the anisotropy of the optical properties of KCl crystal in T1 structure. (c) 2006 Elsevier B.V. All rights reserved.
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 110015, peoples r china.;zu, xt (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xiaotaozu@yahoo.com
关键词	Kcl Crystal Pseudopotential Approach Phase Transition Optical Property B1-b2 Phase-transition Pressure-induced Metallization Inversion Pair Potentials Alkali-halides Ab-initio Nacl Energy Mechanism Spectra State
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WOS记录号	WOS:000242414500001
引用统计	被引频次：12[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/321006/34160
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. First principles study of structural, electronic and optical properties of KCl crystal[J]. Chemical Physics,2006,330(1-2):40916.
APA	Z. J. Chen,H. Y. Xiao,&X. T. Zu.(2006).First principles study of structural, electronic and optical properties of KCl crystal.Chemical Physics,330(1-2),40916.
MLA	Z. J. Chen,et al."First principles study of structural, electronic and optical properties of KCl crystal".Chemical Physics 330.1-2(2006):40916.