First-principles study on electronic structure of the (001) surface of SrTiO3

Shigenobu Kimura, Jun Yamauchi, Masaru Tsukada, Satoshi Watanabe

研究成果: Article

98 引用 (Scopus)

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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.

元の言語English
ページ(範囲)11049-11054
ページ数6
ジャーナルPhysical Review B
51
発行部数16
DOI
出版物ステータスPublished - 1995 1 1

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ASJC Scopus subject areas

  • Condensed Matter Physics

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