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

doi:10.1016/j.ssc.2005.08.020

CORC > 北京大学 > 地球与空间科学学院

	First-principles study of the pressure-induced phase transition in CaTiO3
	Wu, XA ; Dong, YH ; Qin, S ; Abbas, M ; Wu, ZY
刊名	固体通讯
	2005
关键词	ab initio perovskite pressured-induced phase transition POST-PEROVSKITE PHASE MGSIO3 STATE TRANSFORMATIONS TEMPERATURES COMPRESSION EQUATION
DOI	10.1016/j.ssc.2005.08.020
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.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000233174800009&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Physics, Condensed Matter; SCI(E); EI; 24; ARTICLE; 7; 416-420; 136
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/253866]
专题	地球与空间科学学院
推荐引用方式 GB/T 7714	Wu, XA,Dong, YH,Qin, S,et al. First-principles study of the pressure-induced phase transition in CaTiO3[J]. 固体通讯,2005.
APA	Wu, XA,Dong, YH,Qin, S,Abbas, M,&Wu, ZY.(2005).First-principles study of the pressure-induced phase transition in CaTiO3.固体通讯.
MLA	Wu, XA,et al."First-principles study of the pressure-induced phase transition in CaTiO3".固体通讯 (2005).