Ab Initio Calculations for the BaTiO3 (001) Surface Structure
XUE Xu-Yan, WANG Chun-Lei, ZHONG Wei-Lie
School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100
Ab Initio Calculations for the BaTiO3 (001) Surface Structure
XUE Xu-Yan;WANG Chun-Lei;ZHONG Wei-Lie
School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100
关键词 ：
31.15.Ar ,
77.84.Lf
Abstract ： The ab initio method within the local density approximation is applied to calculate cubic BaTiO3 (001) surface relaxation and rumpling for two different terminations (BaO and TiO2 ). Our calculations demonstrate that cubic perovskite BaTiO3 crystals possess surface polarization, accompanied by the presence of the relevant electric field. We analyse their electronic structures (band structure, density of states and the electronic density redistribution withm emphasis on the covalency effects). The results are also compared with that of the previous ab initio calculations. Considerable increases of Ti-O chemical bond covalency nearby the surface have been observed. The band gap reduces especially for the TiO2 termination.
Key words ：
31.15.Ar
77.84.Lf
出版日期: 2004-05-01
引用本文:
XUE Xu-Yan;WANG Chun-Lei;ZHONG Wei-Lie. Ab Initio Calculations for the BaTiO3 (001) Surface Structure[J]. 中国物理快报, 2004, 21(5): 825-828.
3 (001) Surface Structure. Chin. Phys. Lett., 2004, 21(5): 825-828.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y2004/V21/I5/825
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2004, Vol. 21 
