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

TL;DR

This study uses density functional theory to analyze octahedral tilting in ACu3Ru4O12 compounds, revealing covalent bonding influences and proposing a universal mechanism for tilting in complex materials.

Contribution

It introduces a detailed electronic structure analysis of octahedral tilting in ACu3Ru4O12, highlighting the role of Cu--O bonding and proposing a universal tilting mechanism.

Findings

Covalent Cu--O bonding influences octahedral tilting.

Octahedral tilting arises mainly from Cu--O interactions.

Universal mechanism for octahedral tilting in multinary compounds.

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.