Electronic structure studies of oxyphosphate Cu0.5TiOPO4

The electronic structure and magnetic properties of Cu 0.5 TiOPO 4 have been calculated using density functional theory (DFT) employing generalized gradient approximation (GGA) the result of calculation show that the antiferromagnetic state is more stable than the ferromagnetic and  the partial densities of states (PDOS) results show that the valence band is formed by O-2p and Cu-3d states and the conduction band formed by Ti-3d state with gap energy E g =2.24 eV and spin polarization around the Fermi level appears due to the magnetic impurity.