Article(id=1322983347139523226, tenantId=1146029695717560320, journalId=1255847867265597444, issueId=1322983323265544718, articleNumber=null, orderNo=null, doi=null, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1241625600000, receivedDateStr=2009-05-07, revisedDate=1254067200000, revisedDateStr=2009-09-28, acceptedDate=null, acceptedDateStr=null, onlineDate=1793353409800, onlineDateStr=2026-10-30, pubDate=1276531200000, pubDateStr=2010-06-15, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1793353409800, onlineIssueDateStr=2026-10-30, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1793353409800, creator=13701087609, updateTime=1793353409800, updator=13701087609, issue=Issue{id=1322983323265544718, tenantId=1146029695717560320, journalId=1255847867265597444, year='2010', volume='24', issue='3', pageStart='161', pageEnd='240', issueExtLink='null', onlineDate='null', pubDate='1276531200000', pubDateStr='2010-06-15', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1793353404108, creator='13701087609', updateTime=1793353404108, updator='13701087609', preIssue=null, nextIssue=null, articleTotal=null, ext=null, issueFiles=null, downloadFileDto=null}, startPage=225, endPage=230, ext={EN=ArticleExt(id=1322983347294712475, articleId=1322983347139523226, tenantId=1146029695717560320, journalId=1255847867265597444, language=EN, title=First-Principles Study of Structural Stabilities, Electronicand Optical Properties of CaF₂ under High Pressure, columnId=null, journalTitle=Chinese Journal of High Pressure Physics, columnName=null, runingTitle=null, highlight=null, articleAbstract=

An investigation on the structural stabilities and electronic properties of CaF₂ under high pressure was conducted using first-principle calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of CaF₂ is the fluorite structure (Fm3m) to the PbCl₂-type structure (Pnma), and to the Ni₂In-type phase (P6₃/mmc). The energy gap increases with pressure in the Fm3m and Pnma phases, then begins to decrease in the P6₃/mmc phase. The band gap overlap metallization does not occur up to 210 GPa. It is predicted that the metallization pressure of CaF₂ should be over 300 GPa. The pressure effect on the optical properties is discussed.

, authors=Xiao-Cui YANG¹, Yu-Wei ZHAO², Zhong-Ming GAO², Xin LIU², Li-Xin ZHANG², Xiao-Ming WANG², Ai-Min HAO^{2, 3}, authorsList=Xiao-Cui YANG, Yu-Wei ZHAO, Zhong-Ming GAO, Xin LIU, Li-Xin ZHANG, Xiao-Ming WANG, Ai-Min HAO, authorCompany=null, correspAuthors=Ai-Min HAO, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, fund=null), CN=ArticleExt(id=1322983347496039068, articleId=1322983347139523226, tenantId=1146029695717560320, journalId=1255847867265597444, language=CN, title=高压下CaF₂结构相变和光学性质的第一性原理计算, columnId=0, journalTitle=高压物理学报, columnName=, runingTitle=null, highlight=null, articleAbstract=

利用基于密度泛函理论的第一性原理方法，计算了在压力作用下CaF₂的结构相变和光学性质。结果证实了CaF₂的压致结构转变的顺序是从氟石结构（空间群Fm3m）转变到PbCl₂型结构（空间群Pnma），然后继续转变为Ni₂In型结构（空间群P6₃/mmc）。在Fm3m和Pnma两种结构中，电子带隙随着压力的增加而增加，而在P6₃/mmc结构中，带隙随着压力的增加开始下降。实验结果显示，直到210 GPa，CaF₂没有发生由绝缘体到金属的转变。据此推测，CaF₂的金属化压力高于300 GPa。还讨论了压力对CaF₂光学性质的影响。

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杨晓翠（1965—），女，硕士，教授，主要从事高压物性研究. E-mail：yxc0622@163.com

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杨晓翠（1965—），女，硕士，教授，主要从事高压物性研究. E-mail：yxc0622@163.com

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