Surface rumpling of cubic CaTiO3 from density functional theory

doi:10.1088/1009-1963/15/7/034

中国物理B ›› 2006, Vol. 15 ›› Issue (7): 1580-1584.doi: 10.1088/1009-1963/15/7/034

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Surface rumpling of cubic CaTiO₃ from density functional theory

杨鲲, 王春雷, 李吉超, 张超, 吴清早, 张艳飞, 尹娜, 刘雪燕

School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China

收稿日期:2006-01-10 修回日期:2006-01-23 出版日期:2006-07-20 发布日期:2006-07-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No 10474057).

Surface rumpling of cubic CaTiO₃ from density functional theory

Yang Kun (杨鲲), Wang Chun-Lei (王春雷), Li Ji-Chao (李吉超), Zhang Chao (张超), Wu Qing-Zao (吴清早), Zhang Yan-Fei (张艳飞), Yin Na (尹娜), Liu Xue-Yan (刘雪燕)

School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China

Received:2006-01-10 Revised:2006-01-23 Online:2006-07-20 Published:2006-07-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No 10474057).

摘要/Abstract

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.

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.

Key words: surface rumpling, perovskite, density functional theory

中图分类号: (Structure of clean surfaces (and surface reconstruction))

68.35.B-

68.35.Md (Surface thermodynamics, surface energies)

杨鲲, 王春雷, 李吉超, 张超, 吴清早, 张艳飞, 尹娜, 刘雪燕. Surface rumpling of cubic CaTiO₃ from density functional theory[J]. 中国物理B, 2006, 15(7): 1580-1584.

Yang Kun (杨鲲), Wang Chun-Lei (王春雷), Li Ji-Chao (李吉超), Zhang Chao (张超), Wu Qing-Zao (吴清早), Zhang Yan-Fei (张艳飞), Yin Na (尹娜), Liu Xue-Yan (刘雪燕). Surface rumpling of cubic CaTiO₃ from density functional theory[J]. Chinese Physics, 2006, 15(7): 1580-1584.

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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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