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.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Condensed Matter Physics
- Physical and Theoretical Chemistry
- Inorganic Chemistry
- Materials Chemistry