Structural and Electronic Factors Governing the Metallic and Nonmetallic Properties of the PyrochloresA 2 Ru 2 O 7-y

K. S. Lee, D. K. Seo, M. H. Whangbo

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57 Citations (Scopus)

Abstract

The metal-versus-semiconductor behavior of ruthenium pyrochloresA 2 Ru 2 O 7-y was examined by calculating their electronic band structures. This behavior is explained in terms of the Mott-Hubbard mechanism of electron localization. The width of thet 2g -block bands ofA 2 Ru 2 O 7-y increases with increasing Ru-O-Ru bond angle, and the Ru-O-Ru angle increases with increasing size of theAcation. There is a good linear relationship between the ionic radius of theAcation and the Ru-O-Ru bond angle. This relationship makes it possible to calculate the amount of the O′ atom vacancy based on the observed Ru-O-Ru angle in Tl 2 Ru 2 O 7-y .

Original languageEnglish
Pages (from-to)405-408
Number of pages4
JournalJournal of Solid State Chemistry
Volume131
Issue number2
DOIs
Publication statusPublished - Jul 1997

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

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