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
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.