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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 |
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| Cite this article: |
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XUE Xu-Yan, WANG Chun-Lei, ZHONG Wei-Lie 2004 Chin. Phys. Lett. 21 825-828 |
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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.
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| Keywords:
31.15.Ar
77.84.Lf
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Published: 01 May 2004
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