Ab initio study on copper ferrite

The impact of cation distribution on electronic structure and magnetic properties is investigated by the first-principle calculation. The structure optimization is based on generalized gradient approximation GGA exchange-correlation and projector augmented wave method. The optimized structures of inverse and normal copper ferrite are tetragonal c /a=1.06 and cubic, respectively. The optimized structure of partial inverse copper ferrites can be cubic, tetragonal, or triclinic depending on the distribution of copper ions. The calculation of electronic structure is based on full potential linear augmented plane wave method and GGA+U exchange-correlation. The calculated density of states shows that the distribution of Cu ions impacts the electronic structure significantly. The normal and inverse copper ferrite are half-metallic and semiconducting, respectively. The partial inverse copper ferrites are metallic or half-metallic. © 2010 American Institute of Physics. doi:10.1063/1.3338905