Ab initio study of cubic complex Bi 2CrCuO 6 perovskite

We report a detailed calculation of the structural and electronic properties for the cubic complex Bi ₂CrCuO ₆ perovskite material by density functional theory. The exchange-correlation potential was included through the generalized gradient approximation. From the adjusting of Murnaghan state equation to the energy as a function of volume data, we obtain an ideal lattice parameter of 7.763 Å. The density of states study was carried out considering the two spin polarizations. Results reveal that this material behaves as a conductor to the spin-down polarization and evidence a semiconductor tendency to the spin-up configuration. This tendency to the half-metallicity character is corroborated by the integer number of magnetic moment (3.0 μ _B), which is attributed to the Cr-spin-up orbital contribution.