title: Structural stability and magnetic coupling in CaCu(3)Co(4)O(12) from first principles.
abstract: The structural, electronic and magnetic properties of CaCu(3)Co(4)O(12) were studied by use of the full-potential linearized augmented plane wave method. The calculated results indicate that CaCu(3)Co(4)O(12) is stable both thermodynamically and mechanically. Both GGA (generalized gradient approximation) and GGA+U methods predict that CaCu(3)Co(4)O(12) is metallic. The ferromagnetic configuration is only slightly more stable in energy compared with the non-magnetic configuration (3.7 meV), suggesting that they are competitive for being the ground state. Co is in the low spin state (S = 1/2).
authors.affiliation: State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People's Republic of China. Graduate School, Chinese Academy of Sciences, Beijing 100049, People's Republic of China.
authors.forename: H P
authors.initials: HP
authors.lastname: Xiang
authors.forename: X J
authors.initials: XJ
authors.lastname: Liu
authors.forename: J
authors.initials: J
authors.lastname: Meng
authors.forename: Z J
authors.initials: ZJ
authors.lastname: Wu