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First-principles study of the (0 0 1) surface of cubic BiAlO3

✍ Scribed by Jie Cui; Wei Liu

Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 376 KB
Volume: 405
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2010.08.063

No coin nor oath required. For personal study only.

✦ Synopsis

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.

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First-principles study of the (0&#xa0;0&#xa0;1) surface of cubic BiAlO3

✦ Synopsis

First-principles study of the (0 0 1) surface of cubic BiAlO3