First-principles study of the pressure-induced phase transition in CaTiO3

	First-principles study of the pressure-induced phase transition in CaTiO3
	Wu X(巫翔); Dong YH(董宇辉); Abbas M; Wu ZY(吴自玉); Wu, XA; Dong, YH; Qin, S; Abbas, M; Wu, ZY
刊名	SOLID STATE COMMUNICATIONS
	2005
卷号	136 期号:7 页码:416-420
关键词	ab initio perovskite pressured-induced phase transition
通讯作者	Chinese Acad Sci, Beijing Synchrotron Radiat Facil, Inst High Energy Phys, Beijing 100049, Peoples R China ; Peking Univ, Dept Geol, Beijing 100871, Peoples R China
英文摘要	An investigation into the phase stabilities of CaTiO3 under high pressure was conducted using first-principles calculations based on density functional theory. We have identified three candidate structures of CaTiO3, Pbnm, Pm3m and Cmcm, respectively. Our results demonstrate that a phase transition from orthorhombic (Pbnm) to cubic (Pm3m) is impossible for CaTiO3 under high pressure at ambient temperature, and further predict that Pbnm-CaTiO3 will transform to post-perovskite phase (Cmcm) at enough temperature and pressure. (c) 2005 Elsevier Ltd. All rights reserved.
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:000233174800009
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/237387]
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	Wu X,Dong YH,Abbas M,et al. First-principles study of the pressure-induced phase transition in CaTiO3[J]. SOLID STATE COMMUNICATIONS,2005,136(7):416-420.
APA	巫翔.,董宇辉.,Abbas M.,吴自玉.,Wu, XA.,...&Wu, ZY.(2005).First-principles study of the pressure-induced phase transition in CaTiO3.SOLID STATE COMMUNICATIONS,136(7),416-420.
MLA	巫翔,et al."First-principles study of the pressure-induced phase transition in CaTiO3".SOLID STATE COMMUNICATIONS 136.7(2005):416-420.