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First-principles study of structural stabilities, and electronic and optical properties of CaF2 under high pressure
Wu X(巫翔); Wu ZY(吴自玉); Wu, X; Qin, S; Wu, ZY
2006
发表期刊PHYSICAL REVIEW B
卷号73期号:13页码:134103
通讯作者Chinese Acad Sci, Beijing Synchroton Radiat Facil, Inst High Energy Phys, Beijing 100049, Peoples R China ; Peking Univ, Dept Geol, Beijing 100871, Peoples R China
摘要An investigation into the structural stabilities and the electronic and optical properties of CaF2 under high pressure was conducted using first-principles calculations based on density functional theory. Our results demonstrate that the sequence of the pressure-induced phase transition of CaF2 is the fluorite structure (Fm3m), the PbCl2-type structure (Pnma), and the Ni2In-type structure (P6(3)/mmc). At these phase transformations, the coordination number of Ca2+ increases from eight to nine and then to eleven. The mechanisms of the structure change were revealed from the PbCl2-type phase to the Ni2In-type phase. The energy band gap increases with pressure in the Fm3m and the Pnma phases, but decreases in the P6(3)/mmc phase. The band gap pressure coefficients were obtained using a linear pressure-dependent fit function. In addition, the energy band overlap metallization does not occur up to 218 GPa. The static dielectric constants epsilon(0) vs pressure are also discussed.
文章类型Article
学科领域Physics
DOI10.1103/PhysRevB.73.134103
研究领域[WOS]Physics
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语种英语
WOS类目Physics, Condensed Matter
WOS记录号WOS:000237153800032
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被引频次:41[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/311005/240997
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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Wu X,Wu ZY,Wu, X,et al. First-principles study of structural stabilities, and electronic and optical properties of CaF2 under high pressure[J]. PHYSICAL REVIEW B,2006,73(13):134103.
APA 巫翔,吴自玉,Wu, X,Qin, S,&Wu, ZY.(2006).First-principles study of structural stabilities, and electronic and optical properties of CaF2 under high pressure.PHYSICAL REVIEW B,73(13),134103.
MLA 巫翔,et al."First-principles study of structural stabilities, and electronic and optical properties of CaF2 under high pressure".PHYSICAL REVIEW B 73.13(2006):134103.
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