First-principles study of the phase transition of HgS from cinnabar to rocksalt structure under high pressure

	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
刊名	PHYSICAL REVIEW B
	2005
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
英文摘要	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.
学科主题	Physics
类目[WOS]	Physics, Condensed Matter
研究领域[WOS]	Physics
原文出处	SCI
语种	英语
WOS记录号	WOS:000233603500034
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/241021]
专题	高能物理研究所_多学科研究中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	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.