Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10654170 | Solid State Communications | 2005 | 5 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Xiang Wu, Yuhui Dong, Shan Qin, Mamatimin Abbas, Ziyu Wu,