Structural stability and magnetic coupling in CaCu(3)Co(4)O(12) from first principles.

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).