期刊
SOLID STATE COMMUNICATIONS
卷 136, 期 7, 页码 416-420出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2005.08.020
关键词
ab initio; perovskite; pressured-induced phase transition
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.
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