Theoretical study of electronic properties of Cu2O and Cu1.5Mn0.5O

Cu$_{2}$O has excellent optical properties and is believed to be a good host to achieve diluted magnetic semiconductors because doped Cu$_{2}$O is a p-type and direct wide bandgap semiconductor. We present electronic structure calculations of Cu$_{2}$O and Cu$_{1.5}$Mn$_{0.5}$O using density functional theory (DFT) within the generalized gradient approximation (GGA). In ground state of Cu$_{2}$O, the calculated lattice constant $a$ = 4.295A and bulk modulus $B_{o}$ = 109GPa are in excellent agreement with experimental values of $a$ = 4.267A and $B_{o}$ = 102GPa. The density of states and band structure show that Cu$_{2}$O has \textit{0.5eV} direct band gap at \textit{$\Gamma $} point. Very interestingly, Cu$_{1.5}$Mn$_{0.5}$O shows half-metal behaviors with \textit{0.6eV} band gap for spin up band at \textit{$\Gamma $} point. The magnetic moment for each manganese atom is about \textit{4$\mu $}$_{B}$, obtained from spin polarized calculation.