Electronic structure studies of the oxyphosphate Cu0.5TiOPO4

Abstract

The electronic structure and magnetic properties of Cu0.5TiOPO4 have been calculated using density functional theory (DFT) employing generalized gradient approximation (GGA). The result of calculation shows that the antiferromagnetic state is more stable than the ferromagnetic and the partial densities of states (PDOS) results show that the band valence is formed by O‐2p and Cu‐3d states and the conduction band formed by Ti‐3d state with gap energy Eg=2.24 eV and spin polarization around the Fermi level appears due to the magnetic impurity.

Keywords

• self‐consistent (DFT)
• Cu0.5TiOPO4
• Density of states
• Magnetic property
• magnetic impurity