Phys. Rev. B 51, 11049–11054 (1995)First-principles study on electronic structure of the (001) surface of SrTiO3Received 9 January 1995; published in the issue dated 15 April 1995 Electronic structures of SrTiO3 (001) surfaces are calculated by the use of self-consistent pseudopotential method with plane-wave basis. The effect of surface defects, which are introduced by removing a surface oxygen in a 1×1 or a √2 × √2 cell, are studied in detail. Levels induced by the defect appear in the bulk band-gap region. The wave funciton of the defect level is localized around surface Ti ion, forming the Ti(3d)-O vacancy complex. © 1995 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.51.11049
DOI:
10.1103/PhysRevB.51.11049
PACS:
73.20.At, 73.20.Hb, 72.80.Ga
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