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.
Received: 10 January 2006
Revised: 23 January 2006
Accepted manuscript online:
PACS:
68.35.B-
(Structure of clean surfaces (and surface reconstruction))
Fund: Project supported by the National Natural Science Foundation of China (Grant No 10474057).
Cite this article:
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 2006 Chinese Physics 15 1580
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