Crystal structure, electronic and magnetic properties of double perovskite Ba2FeWO6: A combined experimental-theoretical study

Double perovskite oxide Ba2FeWO6 has been synthesized in polycrystalline form by the solid-state ceramic method at 950 degrees C. Structural characterization was performed by using the X-ray powder diffraction (XRD) and neutron powder diffraction (NPD) followed by Rietveld analysis of these patterns. The crystal structure of Ba2FeWO6 is cubic; space group Fm-3m with lattice parameter of a=8.1351 angstrom. Also, a density functional theory (DFT) study of the crystal structure, electronic and magnetic properties of Ba2FeWO6 has been carried out using full potential linear muffin-tin orbital (FP-LMTO). We showed that the obtained symmetry lattice parameter agree well with the experimental results. The influence of Fe element on the magnetic and electronic properties of double perovskite oxide Ba2FeWO6 is analyzed. Band structure calculations for cubic Ba2FeWO6 predict an energy-gap in both spin-up and spin-down. The semiconductor antiferromagnetic (AFM) phase is stabilized by the hybridization of nonmagnetic W6+ (5d degrees) site positioned in between the magnetic Fe2+ (3d(6)) sites through the O2- anions in a long range O-Fe-O-W-O arrangement. Fe-57 Mossbaur spectrum and DFT calculations suggest that the AFM behavior arises since the mixed valence Fe2+-Fe3+ effect introduces in Fe2+-O2--W6+ anticoupling. (C) 2015 Elsevier B.V. All rights reserved.