• A. Sofronov
  • M. Gorbunova
  • Yu. Makurin
  • V. Kiiko
  • A. l. Ivanovskii
Using the zone method of a linear combination of plane waves for the supercell model, there have been studied energy and electron states of beryllium monoxide BeO with intrinsic point defects: the vacancy in the sub-lattice of beryllium + interstitial atom of Be {VBe + Bei}. The most stable among the considered configurations of defects are the vacancies and interstitial atoms of beryllium Be i o occupying octahedral positions at R(VBe-Be i o ) ∼ 3.15-3.35 Å distances from each other. Depending on the configuration of defects, the forbidden gap of beryllium oxide can change by ∼0.4-2.4eV. © 2006 Springer Science+Business Media, Inc.
Original languageEnglish
Pages (from-to)760-763
Number of pages4
JournalJournal of Structural Chemistry
Volume47
Issue number4
DOIs
Publication statusPublished - 2006

    WoS ResearchAreas Categories

  • Chemistry, Inorganic & Nuclear
  • Chemistry, Physical

    ASJC Scopus subject areas

  • Materials Chemistry
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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