Electronic structure of pristine and solute-incorporated SrTiO3: II. Grain-boundary geometry and acceptor doping

Richard P. Rodrigues, Hyunju Chang, Donald E. Ellis, Vinayak P. Dravid

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

The electronic structure of pristine and acceptor-impurity-incorporated 36.8° symmetric tilt 5 grain boundary in SrTiO was investigated. A relaxed model of the atomic structure of this grain boundary was used for electronic structure calculations. The calculations reveal an increased covalence in the nature of the Ti-O and Sr-O bonds at the SrTiO grain boundary.

Original languageEnglish (US)
Pages (from-to)2385-2394
Number of pages10
JournalJournal of the American Ceramic Society
Volume82
Issue number9
DOIs
StatePublished - 1999

ASJC Scopus subject areas

  • Ceramics and Composites
  • Materials Chemistry

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