中国物理B ›› 2008, Vol. 17 ›› Issue (1): 274-280.doi: 10.1088/1674-1056/17/1/048

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Surface rumples and band gap reductions of cubic BaZrO3 (001) surface studied by means of first-principles calculations

张超, 王春雷, 李吉超, 杨 鲲, 张艳飞, 吴清早   

  1. School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, China
  • 出版日期:2008-01-20 发布日期:2008-01-20
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant No 2007CB607504) and the National Natural Science Foundation of China (Grant No 10474057).

Surface rumples and band gap reductions of cubic BaZrO3 (001) surface studied by means of first-principles calculations

Zhang Chao(张超)†, Wang Chun-Lei(王春雷), Li Ji-Chao(李吉超), Yang Kun(杨鲲), Zhang Yan-Fei(张艳飞), and Wu Qing-Zao(吴清早)   

  1. School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China
  • Online:2008-01-20 Published:2008-01-20
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant No 2007CB607504) and the National Natural Science Foundation of China (Grant No 10474057).

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摘要： Electronic properties of the (001) surface of cubic BaZrO$_{3}$ with BaO and ZrO$_{2}$ terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO$_{2}$-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO$_{2}$-terminated surface. Results of surface energy calculations reveal that the BaZrO$_{3}$ surface is likely to be more stable than the PbZrO$_{3}$ surface.

关键词: surface, band gap, BaZrO$_{3}$, first-principles

Abstract: Electronic properties of the (001) surface of cubic BaZrO$_{3}$ with BaO and ZrO$_{2}$ terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO$_{2}$-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO$_{2}$-terminated surface. Results of surface energy calculations reveal that the BaZrO$_{3}$ surface is likely to be more stable than the PbZrO$_{3}$ surface.

Key words: surface, band gap, BaZrO$_{3}$, first-principles

中图分类号:  (Surface states, band structure, electron density of states)

  • 73.20.At
71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 68.35.Md (Surface thermodynamics, surface energies)