Octahedral tilting in ACu3Ru4O12 (A = Na, Ca, Sr, La, Nd)

Udo Schwingenschloegl*, V. Eyert, U. Eckern

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

The perovskite-like compounds ACu3Ru4O12 (A = Na, Ca, Sr, La, Nd) are studied by means of density functional theory based electronic structure calculations using the augmented spherical wave (ASW) method. The electronic properties are strongly influenced by covalent-type bonding between transition metal d and oxygen p states. The characteristic tilting of the RuO6 octahedra arises mainly from the Cu-O bonding, allowing for optimal bond lengths between these two atoms. Our results provide a deeper understanding of octahedral tilting as a universal mechanism, applicable to a large variety of multinary compounds.

Original languageEnglish (US)
Pages (from-to)719-724
Number of pages6
JournalChemical Physics Letters
Volume370
Issue number5-6
DOIs
StatePublished - Mar 21 2003

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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