Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12
Data(s) |
2008
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Resumo |
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 Ca2+Cu2+Cu2+(V25+V24+)O-12. |
Identificador | |
Idioma(s) |
英语 |
Fonte |
Xiang HP;Wu ZJ.Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12,INORGANIC CHEMISTRY,2008,47(7):2706-2709 |
Palavras-Chave | #HIGH-DIELECTRIC-CONSTANT #VALENCE DEGENERACY #STATE #MAGNETORESISTANCE #1ST-PRINCIPLES #CACU3MN4O12 #PEROVSKITES #CACU3CR4O12 #CRYSTAL |
Tipo |
期刊论文 |