CaCu3V4O12的电子、磁性和力学性质的从头算研究。

Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12.

作者信息

Xiang Hongping, Wu Zhijian

机构信息

Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China.

出版信息

Inorg Chem. 2008 Apr 7;47(7):2706-9. doi: 10.1021/ic702042k. Epub 2008 Feb 27.

DOI:10.1021/ic702042k

PMID:18311888

Abstract

The electronic, magnetic, and mechanical properties of CaCu3V4O12 are investigated by use of the density functional theory method. The calculated results indicate that CaCu3V4O12 is a half-metallic and ferrimagnetic compound. The magnetic coupling for Cu-V is antiferromagnetic, while those for Cu-Cu and V-V are ferromagnetic. The obtained elastic constants suggest that the compound is mechanically stable. The calculated oxidation states and density of states reveal the existence of a mixed valence for Cu and V. This supports the experimental observation of the mixed valence in Ca(2+)Cu(2+)Cu2(+)(V2(5+)V2(4+))O12.

摘要

利用密度泛函理论方法研究了CaCu3V4O12的电学、磁学和力学性质。计算结果表明，CaCu3V4O12是一种半金属和亚铁磁性化合物。Cu-V之间的磁耦合是反铁磁性的，而Cu-Cu和V-V之间的磁耦合是铁磁性的。得到的弹性常数表明该化合物在力学上是稳定的。计算得到的氧化态和态密度揭示了Cu和V存在混合价。这支持了在Ca(2+)Cu(2+)Cu2(+)(V2(5+)V2(4+))O12中混合价的实验观察结果。