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.
Bibliographical noteFunding Information:
Fruitful discussions with S.G. Ebbinghaus and A. Weidenkaff are gratefully acknowledged. This work was supported by the Deutsche Forschungsgemeinschaft through SFB 484.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry