Crystal, magnetic and electronic structures of 3d-5d ordered double perovskite Ba2CoReO6

A comprehensive study on crystal, magnetic and electronic structures of ordered double perovskite Ba2CoReO6 was carried out using X-ray powder diffraction (XRD) and superconducting quantum interference device (SQUID). Also, the density functional theory (DFT) calculations were performed by full potential linear muffintin orbital (FP-LMTO) method within the localized spin density approximation (LSDA+U) and generalized gradient approximation (GGA+U). At room temperature, the crystal structure of Ba2CoReO6 is face-centered cubic, space group Fm (3) over barm, containing an almost completely ordered arrangement of CoO6-ReO6 octahedra. Magnetic structure showed an antiferromagnetic (AF) behavior below T-N= 41 K. The magnetic and electronic structures are consistent with the electronic configurations Co2+(3d(7))-Re6+(5d(1)) having a total spin magnetic moment of about 2.0 mu B/f.u. DFT electronic structures predicted half-metallic yields from 3d-t(2g)down arrow and 5d-t(2g)down arrow through O2-.