Surface rumpling of cubic CaTiO3 from density functional theory

• 来源期刊: 中国物理（英文版）
• 关键词: surface rumpling perovskite density functional theory
• 年，卷（期）: 2006,（7）
• 页码范围: 1580-1584
• 页数: 5页
• 语种: 英文

摘要

In this paper, the structure of cubic CaTiO3 (001) surfaces with CaO and TiO2 terminations has been studied from density functional calculations. It has been found that the Ca atom has the largest relaxation for both kinds of terminations, and the rumpling of the CaO-terminated surface is much larger than that of TiO2-terminated surface.Also we have found that the metal atom relaxes much more prominently than the O atom does in each layer. The CaO-terminated surface is slightly more energetically favourable than the TiO2-terminated surface from the analysis of the calculated surface energy.