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First-principles study of the phase transition of HgS from cinnabar to rocksalt structure under high pressure
Sun SR(孙少瑞); Dong YH(董宇辉); Sun, SR; Dong, YH
2005
发表期刊PHYSICAL REVIEW B
卷号72期号:17页码:174101
通讯作者Chinese Acad Sci, Beijing Synchrotron Radiat Facil, Inst High Energy Phys, Beijing 100049, Peoples R China
文章类型Article
摘要The phase transition kinetics of HgS from cinnabar to rocksalt structure under high pressure was studied by first-principle computations. The calculations have been performed using the density functional theory (DFT) and the augmented plane wave (APW) plus local orbitals (LO) basis set. The calculations clarify the argument about the phase transition pressure and verify it is a second-order phase transition theoretically. The results also describe the variations of parameters a, c, c/a and the atom fractional coordinates u and v during the phase-transition process. The simulation of the atomic configurations under different pressures depicts the phase-transition process as two steps, i.e., the relaxation and reconstruction of the Hg-S helical chains.
学科领域Physics
研究领域[WOS]Physics ; Physics
DOI10.1103/PhysRevB.72.174101
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语种英语
研究领域[WOS]Physics ; Physics
WOS类目Physics, Condensed Matter
WOS记录号WOS:000233603500034
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被引频次:23[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/311005/241021
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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Sun SR,Dong YH,Sun, SR,et al. First-principles study of the phase transition of HgS from cinnabar to rocksalt structure under high pressure[J]. PHYSICAL REVIEW B,2005,72(17):174101.
APA 孙少瑞,董宇辉,Sun, SR,&Dong, YH.(2005).First-principles study of the phase transition of HgS from cinnabar to rocksalt structure under high pressure.PHYSICAL REVIEW B,72(17),174101.
MLA 孙少瑞,et al."First-principles study of the phase transition of HgS from cinnabar to rocksalt structure under high pressure".PHYSICAL REVIEW B 72.17(2005):174101.
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