First-principles investigation on high-pressure structural evolution of   MnTiO3

doi:10.1016/j.ssc.2012.03.014

CORC > 北京大学 > 地球与空间科学学院

	First-principles investigation on high-pressure structural evolution of MnTiO3
	Zhu, Feng ; Wu, Xiang ; Qin, Shan
刊名	固体通讯
	2012
关键词	Crystal structure Phase transitions High pressure POST-PEROVSKITE PHASE LITHIUM-NIOBATE TRANSITION MGSIO3 ILMENITE LINBO3 FETIO3
DOI	10.1016/j.ssc.2012.03.014
英文摘要	First-principle calculations using density-functional theory with linearized augmented plane wave method and projector-augmented method have been performed for the high-pressure MnTiO3 polymorphs and their possible dissociation products. Theoretical results demonstrate that ilmenite-type MnTiO3 transforms into perovskite phase at 27 GPa and 0 K. The lithium niobate phase of MnTiO3 is confirmed to be metastable according to its higher Gibbs free energy compared with that of ilmenite at ambient conditions. In ilmenite and lithium niobate phases, MnO6 octahedra become more distorted while TiO6 octahedra become more regular with increasing pressure. In orthorhombic perovskite phase, the structural distortion deviated from the ideal cubic perovskite is enhanced at higher pressure. Based on the non-spin-polarized calculations, perovskite phase MnTiO3 is predicted to dissociate into Fm (3) over barm-MnO+P2(1)/c-MnTi2O5 at 29 GPa. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.; Physics, Condensed Matter; SCI(E); EI; 0; ARTICLE; 12; 984-988; 152
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/232978]
专题	地球与空间科学学院
推荐引用方式 GB/T 7714	Zhu, Feng,Wu, Xiang,Qin, Shan. First-principles investigation on high-pressure structural evolution of MnTiO3[J]. 固体通讯,2012.
APA	Zhu, Feng,Wu, Xiang,&Qin, Shan.(2012).First-principles investigation on high-pressure structural evolution of MnTiO3.固体通讯.
MLA	Zhu, Feng,et al."First-principles investigation on high-pressure structural evolution of MnTiO3".固体通讯 (2012).