First principles investigation of structural stability and electronic and optical properties of LiF and NaF under high pressure

	First principles investigation of structural stability and electronic and optical properties of LiF and NaF under high pressure
	Li HM(李海铭); Wu X(巫翔); Li J(李炯); Chen DL(陈栋梁); Chu WS(储旺盛); Wu ZY(吴自玉); Li, HM; Wu, X; Li, J; Chen, DL
刊名	ACTA PHYSICA SINICA
	2007
卷号	56 期号:12 页码:7201-7206
关键词	LiF pressure induced phase transition ab initio calculation
通讯作者	[Li Hai-Ming ; Wu Xiang ; Li Jiong ; Chen Dong-Liang ; Chu Wang-Sheng ; Wu Zi-Yu] Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Fac, Beijing 100049, Peoples R China
英文摘要	First principles calculation of LiF and NaF (NaCl phase and CsCl phase) underhigh pressure was carried out with the full potential linearized augmented plane wave plus local orbital method. It was shown that NaCl-type LiF transforms to a CsCl-type phase at about 450 GPa. Calculations of the electronic properties of LiF at high pressure compared with the energy band structural information indicate that a non-structureal transition occurs at about 53 GPa, in which the direct band structure transforms to an in-direct band structure. We also calculated the complex electronic dielectric function and the static dielectric constants of LiF as functions of pressure. The results obtained for LiF are also compared with similar data of NaF system.
学科主题	Physics
类目[WOS]	Physics, Multidisciplinary
研究领域[WOS]	Physics
原文出处	SCI
语种	英语
WOS记录号	WOS:000252018900065
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/240106]
专题	高能物理研究所_多学科研究中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Li HM,Wu X,Li J,et al. First principles investigation of structural stability and electronic and optical properties of LiF and NaF under high pressure[J]. ACTA PHYSICA SINICA,2007,56(12):7201-7206.
APA	李海铭.,巫翔.,李炯.,陈栋梁.,储旺盛.,...&Wu, ZY.(2007).First principles investigation of structural stability and electronic and optical properties of LiF and NaF under high pressure.ACTA PHYSICA SINICA,56(12),7201-7206.
MLA	李海铭,et al."First principles investigation of structural stability and electronic and optical properties of LiF and NaF under high pressure".ACTA PHYSICA SINICA 56.12(2007):7201-7206.