Abstract
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 muffin-tin 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 Fm3¯m, containing an almost completely ordered arrangement of CoO6–ReO6 octahedra. Magnetic structure showed an antiferromagnetic (AF) behavior below TN=41K. The magnetic and electronic structures are consistent with the electronic configurations Co2+(3d7)–Re6+(5d1) having a total spin magnetic moment of about 2.0µB/f.u. DFT electronic structures predicted half-metallic yields from 3d-t2g↓ and 5d-t2g↓ through O2−.
•Crystal, magnetic and electronic structures of Ba2CoReO6 have been studied.•XRD and SQUID experimental techniques and DFT method were used.•Ba2CoReO6 crystallizes in FCC (space group Fm3¯m) with fully ordered of CoO6 and ReO6.•Ba2CoReO6 shows half-metallic antiferromagnetic features with (TN=41 K).•Half-metallic attributes to the AF coupling between 3d-t2g↓–O-2p–5d-t2g↓.