Vacancy Ordering as the Cause for the Electrical Resistivity Anomalies and Superlattice Modulations inACu7-xS4(A=Tl, K, Rb)

K. S. Lee, D. K. Seo, M. H. Whangbo, H. Li, R. Mackay, S. J. Hwu

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Abstract

The electronic structure of KCu7S4was calculated using the extended Hückel tight binding method, and the origin of the resistivity anomalies and the superlattice reflections ofACu7-xS4(A=Tl, K, Rb) was probed. The present work shows thatACu7-xS4(A=Tl, K, Rb) can be metallic only forx>0 and that the superlattice modulations ofACu7-xS4(A=Tl, K, Rb) are caused by the vacancy ordering in the Cu(2) atom sites. The resistivity anomalies ofACu7-xS4are explained in terms of the vacancy ordering in the Cu(2)-Cu(2) chains.

Original languageEnglish
Pages (from-to)5-9
Number of pages5
JournalJournal of Solid State Chemistry
Volume134
Issue number1
DOIs
Publication statusPublished - Nov 15 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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