TY - JOUR
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.
PY - 2003/3/21
Y1 - 2003/3/21
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=0037459308&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(03)00201-X
DO - 10.1016/S0009-2614(03)00201-X
M3 - Article
AN - SCOPUS:0037459308
SN - 0009-2614
VL - 370
SP - 719
EP - 724
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -