Ab Initio Calculations for the BaTiO 3 (001) Surface Structure
作者： Xue Xu-Yan , Wang Chun-Lei , Zhong Wei-Lie
DOI: 10.1088/0256-307X/21/5/017
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摘要: 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 TiO2). Our calculations demonstrate that perovskite crystals possess polarization, accompanied by presence of relevant electric field. We analyse their electronic structures (band structure, states redistribution with emphasis on covalency effects). results are also compared previous calculations. Considerable increases Ti–O chemical bond nearby have been observed. band gap reduces especially TiO2 termination.
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