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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; Chu, WS; Wu, ZY
2007
发表期刊ACTA PHYSICA SINICA
卷号56期号:12页码:7201-7206
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
文章类型Article
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.
关键词LiF pressure induced phase transition ab initio calculation
学科领域Physics
研究领域[WOS]Physics ; Physics
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语种英语
研究领域[WOS]Physics ; Physics
WOS类目Physics, Multidisciplinary
WOS记录号WOS:000252018900065
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被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/240106
专题多学科研究中心
作者单位中国科学院高能物理研究所
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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.
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