First-principles calculations of the structural and electronic properties of the cubic CaZrO3 (001) surfaces
作者： M.G. Brik , C.-G. Ma , V. Krasnenko
DOI: 10.1016/J.SUSC.2012.10.004
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摘要: Abstract The (001) surfaces of cubic perovskite CaZrO 3 with two different terminations (CaO and ZrO 2 ) were studied using the first principles density functional theory. structural, electronic energetic properties each surface have been calculated; differences between bulk slab materials identified. In particular, changes band gap states distributions from atoms located in layers revealed. Calculations rumpling, effective Mulliken charges, energy compared data existing for other perovskites. It was also shown that CaO-termination has a lower than termination.
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