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Surface rumpling of cubic CaTiO3 from density functional theory

Surface rumpling of cubic CaTiO3 from density functional theory
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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 favourahle than the TiO2-terminated surface from the analysis of the calculated surface energy. 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 favourahle than the TiO2-terminated surface from the analysis of the calculated surface energy.
出处 《Chinese Physics B》 SCIE EI CAS CSCD 2006年第7期1580-1584,共5页 中国物理B(英文版)
基金 Project supported by the National Natural Science Foundation of China (Grant No 10474057).
关键词 surface rumpling PEROVSKITE density functional theory surface rumpling, perovskite, density functional theory
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