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

被引：22
|
作者：
Schwingenschlögl, U [1 ]
Eyert, V [1 ]
Eckern, U [1 ]
机构：
[1] Univ Augsburg, Inst Phys, D-86135 Augsburg, Germany
来源：
CHEMICAL PHYSICS LETTERS | 2003年 / 370卷 / 5-6期
关键词：
D O I：
10.1016/S0009-2614(03)00201-X
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The perovskite-like compounds ACu(3)Ru(4)O(12) (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. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：719 / 724
页数：6
相关论文
共 50 条
  • [21] High dielectric constant in ACu3Ti4O12 and ACu3Ti3FeO12 phases
    Subramanian, MA
    Li, D
    Duan, N
    Reisner, BA
    Sleight, AW
    JOURNAL OF SOLID STATE CHEMISTRY, 2000, 151 (02) : 323 - 325
  • [22] Valence fluctuations and correlated metallic states in A-site ordered perovskite oxides ACu3V4O12 (A = Na, Ca, and Y)
    Morita, Yosuke
    Sudayama, Takaaki
    Takubo, Kou
    Shiraki, Hiroshi
    Saito, Takashi
    Shimakawa, Yuichi
    Mizokawa, Takashi
    PHYSICAL REVIEW B, 2010, 81 (16):
  • [23] Na1/3Ca1/3Bi1/3Cu3Ti4O12: A new giant dielectric perovskite ceramic in ACu3Ti4O12 compounds
    Kum-onsa, Pornsawan
    Thongbai, Prasit
    Putasaeng, Bundit
    Yamwong, Teerapon
    Maensiri, Santi
    JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2015, 35 (05) : 1441 - 1447
  • [24] Electronic correlations and crystal-field effects in RCu3Ru4O12 (R = La, Pr, Nd)
    Guenther, A.
    Riegg, S.
    Kraetschmer, W.
    Wehrmeister, S.
    Buettgen, N.
    Scheidt, E-W
    von Nidda, H-A Krug
    Eremin, M., V
    Arkhipova, E. A.
    Eremina, R. M.
    Krimmel, A.
    Mutka, H.
    Loidl, A.
    PHYSICAL REVIEW B, 2020, 102 (23)
  • [25] Octahedral tilting and cation ordering in perovskite-like Ca4Nb2O9=3•Ca(Ca1/3Nb2/3)O3 polymorphs
    Levin, I
    Bendersky, LA
    Cline, JP
    Roth, RS
    Vanderah, TA
    JOURNAL OF SOLID STATE CHEMISTRY, 2000, 150 (01) : 43 - 61
  • [26] Comparative Raman studies of Sr2RuO4, Sr3Ru2O7 and Sr4Ru3O10
    Iliev, MN
    Popov, VN
    Litvinchuk, AP
    Abrashev, MV
    Bäckström, J
    Sun, YY
    Meng, RL
    Chu, CW
    PHYSICA B-CONDENSED MATTER, 2005, 358 (1-4) : 138 - 152
  • [27] Valence properties of Cu and Ru in titanium-substituted LnCu3Ru4O12+δ (Ln = La, Pr, Nd) investigated by XANES and TGA
    Riegg, Stefan
    Reller, Armin
    Loidl, Alois
    Ebbinghaus, Stefan G.
    DALTON TRANSACTIONS, 2015, 44 (23) : 10852 - 10859
  • [28] Spectroscopic studies of Ln2Ca3B4O12-Nd3+ (Ln = Y, La, Gd) crystals
    Mill, BV
    Tkachuk, AM
    Belokoneva, EL
    Ershova, GI
    Mironov, DI
    Razumova, IK
    JOURNAL OF ALLOYS AND COMPOUNDS, 1998, 275 : 291 - 294
  • [29] High-temperature dynamic octahedral tilting in the ionic conductor Sr11Mo4O23
    Lopez, Carlos A.
    Pedregosa, Jose C.
    Fernandez-Diaz, Maria T.
    Alonso, Jose A.
    JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2016, 49 : 78 - 84
  • [30] Large Manipulation of Ferrimagnetic Curie Temperature by A-Site Chemical Substitution in ACu3Fe2Re2O12 (A = Na, Ca, and La) Half Metals
    Zhang, Jie
    Temnikov, Fedor
    Ye, Xubin
    Wang, Xiao
    Pan, Zhao
    Liu, Zhehong
    Pi, Maocai
    Tang, Shuai
    Chen, Chien-Te
    Pao, Chih-Wen
    Huang, Wei-Hsiang
    Kuo, Chang-Yang
    Hu, Zhiwei
    Shen, Yao
    Streltsov, Sergey V.
    Long, Youwen
    INORGANIC CHEMISTRY, 2025, 64 (01) : 472 - 478
12345