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

Shigenobu Kimura; Jun Yamauchi; Masaru Tsukada; Satoshi Watanabe

doi:10.1103/PhysRevB.51.11049

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 › 査読

105 被引用数 (Scopus)

抄録

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.

本文言語	English
ページ（範囲）	11049-11054
ページ数	6
ジャーナル	Physical Review B
巻	51
号	16
DOI	https://doi.org/10.1103/PhysRevB.51.11049
出版ステータス	Published - 1995 1 1
外部発表	はい

ASJC Scopus subject areas

凝縮系物理学

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10.1103/PhysRevB.51.11049

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AB - 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.

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

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