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
学科分类Physics
DOI10.1103/PhysRevB.72.174101
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
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.
类目[WOS]Physics, Condensed Matter
研究领域[WOS]Physics
原文出处查看原文
语种英语
WOS记录号WOS:000233603500034
引用统计
被引频次:21[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
专题中国科学院高能物理研究所_多学科研究中心_期刊论文
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.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
10132.pdf(376KB)期刊论文作者接受稿开放获取CC BY-NC-SA浏览 请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[孙少瑞]的文章
[董宇辉]的文章
[Sun, SR]的文章
百度学术
百度学术中相似的文章
[孙少瑞]的文章
[董宇辉]的文章
[Sun, SR]的文章
必应学术
必应学术中相似的文章
[孙少瑞]的文章
[董宇辉]的文章
[Sun, SR]的文章
相关权益政策
暂无数据
收藏/分享
文件名: 10132.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。