title: Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12.
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.
authors.affiliation: Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China.
authors.forename: Hongping
authors.initials: H
authors.lastname: Xiang
authors.forename: Zhijian
authors.initials: Z
authors.lastname: Wu