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

Udo Schwingenschlögl; V. Eyert; U. Eckern

doi:10.1016/S0009-2614(03)00201-X

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

Udo Schwingenschlögl^*, V. Eyert, U. Eckern

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

23 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 language	English (US)
Pages (from-to)	719-724
Number of pages	6
Journal	Chemical Physics Letters
Volume	370
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(03)00201-X
State	Published - Mar 21 2003
Externally published	Yes

Bibliographical note

Funding 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

Access to Document

10.1016/S0009-2614(03)00201-X

Cite this

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

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.",

author = "Udo Schwingenschl{\"o}gl and V. Eyert and U. Eckern",

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T1 - Octahedral tilting in ACu3Ru4O12 (A = Na, Ca, Sr, La, Nd)

AU - Schwingenschlögl, Udo

AU - Eyert, V.

AU - Eckern, U.

N1 - Funding Information: Fruitful discussions with S.G. Ebbinghaus and A. Weidenkaff are gratefully acknowledged. This work was supported by the Deutsche Forschungsgemeinschaft through SFB 484.

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Y1 - 2003/3/21

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AB - 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.

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