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

Shigenobu Kimura, Jun Yamauchi, Masaru Tsukada, Satoshi Watanabe

Research output: Contribution to journalArticlepeer-review

108 Citations (Scopus)


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
Issue number16
Publication statusPublished - 1995
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics


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