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

Research output: Contribution to journal › Article › peer-review

108 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	11049-11054
Number of pages	6
Journal	Physical Review B
Volume	51
Issue number	16
DOIs	https://doi.org/10.1103/PhysRevB.51.11049
Publication status	Published - 1995
Externally published	Yes

ASJC Scopus subject areas

Condensed Matter Physics

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10.1103/PhysRevB.51.11049

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title = "First-principles study on electronic structure of the (001) surface of SrTiO3",

abstract = "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.",

author = "Shigenobu Kimura and Jun Yamauchi and Masaru Tsukada and Satoshi Watanabe",

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doi = "10.1103/PhysRevB.51.11049",

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AU - Kimura, Shigenobu

AU - Yamauchi, Jun

AU - Tsukada, Masaru

AU - Watanabe, Satoshi

PY - 1995

Y1 - 1995

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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

Abstract

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