F. Fajardo, R. Cardona, D.A. Landınez Tellez, J. Arbey Rodrıguez M., J. Roa-Roja

We report a detailed calculation of the structural and electronic properties for the cubic complex Bi2CrCuO6 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 7.763A ˚ . 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 mB), which is attributed to the Cr-spin-up orbital contribution.