| Surface rumpling of cubic CaTiO3 from density functional theory |
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| 作者姓名： | 杨鲲 王春雷 李吉超 张超 吴清早 张艳飞 尹娜 刘雪燕 |
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| 作者单位： | School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No 10474057). |
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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.
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| 关 键 词： | 表面褶皱 钙钛矿 密度泛函理论 数学分析 |
| 收稿时间： | 2006-01-10 |
| 修稿时间： | 2006-01-102006-01-23 |
Surface rumpling of cubic CaTiO3 from density functional theory |
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| Yang Kun,Wang Chun-Lei,Li Ji-Chao,Zhang Chao,Wu Qing-Zao,Zhang Yan-Fei,Yin Na and Liu Xue-Yan.Surface rumpling of cubic CaTiO3 from density functional theory[J].Chinese Physics B,2006,15(7):1580-1584. |
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| Authors: | Yang Kun Wang Chun-Lei Li Ji-Chao Zhang Chao Wu Qing-Zao Zhang Yan-Fei Yin Na and Liu Xue-Yan |
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| Institution: | School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China |
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| Abstract: | 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. |
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| Keywords: | surface rumpling perovskite density functional theory |
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