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首页> 外文期刊>Physica, B. Condensed Matter >First-principles study of the (0 0 1) surface of cubic BiAlO_3
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First-principles study of the (0 0 1) surface of cubic BiAlO_3

机译：立方BiAlO_3（0 0 1）表面的第一性原理研究

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The BiO and AlO_2 terminations have been constructed for the BiAlO_3 (0 0 1) surface. The cleavage and surface energies, surface relaxation and surface electronic structure have been calculated for the two types of (0 0 1) terminations using first principle plane waves ultrasoft pseudopotential method based on local density approximation. The results show that compared with the BiO termination, the AlO_2 termination corresponds to the lower surface energies and is more easily constructed. For the BiO termination, some states in the conduction band are remarkably lowered and pulled down in the band gap region; however, for the AlO_2 termination the valence band exhibits an upward shift, intruding into the lower part of the band gap, especially at the M point.
机译：已为BiAlO_3（0 0 1）表面构造了BiO和AlO_2终端。使用基于局部密度近似的第一原理平面波超软伪势方法，针对两种类型的（0 0 1）终止基计算了分裂和表面能，表面弛豫和表面电子结构。结果表明，与BiO末端相比，AlO_2末端对应于较低的表面能，并且更易于构建。对于BiO端接，导带中的某些状态在带隙区域中显着降低和降低;但是，对于AlO_2终止，价带呈现出向上偏移，侵入带隙的下部，特别是在M点。

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