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

Shigenobu Kimura, Jun Yamauchi, Masaru Tsukada, Satoshi Watanabe

Research output: Contribution to journalArticle

98 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 languageEnglish
Pages (from-to)11049-11054
Number of pages6
JournalPhysical Review B
Volume51
Issue number16
DOIs
Publication statusPublished - 1995
Externally publishedYes

Fingerprint

Electronic structure
electronic structure
Defects
Surface defects
defects
surface defects
pseudopotentials
Vacancies
Energy gap
plane waves
Ions
Oxygen
oxygen
cells
strontium titanium oxide
ions

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

First-principles study on electronic structure of the (001) surface of SrTiO3. / Kimura, Shigenobu; Yamauchi, Jun; Tsukada, Masaru; Watanabe, Satoshi.

In: Physical Review B, Vol. 51, No. 16, 1995, p. 11049-11054.

Research output: Contribution to journalArticle

Kimura, Shigenobu ; Yamauchi, Jun ; Tsukada, Masaru ; Watanabe, Satoshi. / First-principles study on electronic structure of the (001) surface of SrTiO3. In: Physical Review B. 1995 ; Vol. 51, No. 16. pp. 11049-11054.
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