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

被引：34

作者：

Wu, XA

Dong, YH

Qin, S

Abbas, M

Wu, ZY ^{[1
]}

机构：

[1] Chinese Acad Sci, Beijing Synchrotron Radiat Facil, Inst High Energy Phys, Beijing 100049, Peoples R China

[2] Peking Univ, Dept Geol, Beijing 100871, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2005年 / 136卷 / 07期

基金：

中国国家自然科学基金;

关键词：

ab initio; perovskite; pressured-induced phase transition;

D O I：

10.1016/j.ssc.2005.08.020

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

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.

引用

页码：416 / 420

页数：5

共 32 条

[1] PHASE-CHANGES AND THERMODYNAMIC PROPERTIES OF CATIO3 - SPECTROSCOPIC DATA, VIBRATIONAL MODELING AND SOME INSIGHTS ON THE PROPERTIES OF MGSIO3 PEROVSKITE [J].