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Theoretical calculations of the high-pressure phases of ZnF2 and CdF2
Wu, X; Wu ZY(吴自玉); Wu, Z
2006
发表期刊EUROPEAN PHYSICAL JOURNAL B
卷号50期号:4页码:521-526
通讯作者Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100049, Peoples R China
文章类型Article
摘要First-principles calculations based on density functional theory were used to study the high-pressure phases of both ZnF2 and CdF2. We found that the sequence of the pressure-induced phase transitions is: Rutile (P42/mnm) --> CaCl2(Pnnm) --> PdF2 (Pa-3) and CaF2 ( Fm3m) --> PbCl2 ( Pnma) --> Ni2In (P6(3)/ mmc) for ZnF2 and CdF2 respectively. In ZnF2 the behavior of the ground-state total energy, of the Gibbs free energy and of the lattice constant vs. pressure shown that the phase transition at 4 GPa from the rutile-type phase to the CaCl2-type phase is a second-order phase transition. The mechanism of the structural change was also revealed by the transition from the PbCl2-type phase to the Ni2In-type phase in CdF2. Moreover, the high-pressure behavior of divalent metal fluorides was compared and discussed.
学科领域Physics
研究领域[WOS]Physics ; Physics
DOI10.1140/epjb/e2006-00179-8
URL查看原文
语种英语
研究领域[WOS]Physics ; Physics
WOS类目Physics, Condensed Matter
WOS记录号WOS:000237649900001
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被引频次:15[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/311005/237807
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, Z. Theoretical calculations of the high-pressure phases of ZnF2 and CdF2[J]. EUROPEAN PHYSICAL JOURNAL B,2006,50(4):521-526.
APA Wu, X,吴自玉,&Wu, Z.(2006).Theoretical calculations of the high-pressure phases of ZnF2 and CdF2.EUROPEAN PHYSICAL JOURNAL B,50(4),521-526.
MLA Wu, X,et al."Theoretical calculations of the high-pressure phases of ZnF2 and CdF2".EUROPEAN PHYSICAL JOURNAL B 50.4(2006):521-526.
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