Electronic Structure of Ordered Double Perovskite Ba2CoWO6.

Ba2CoWO6 (BCoW) has been synthesized in polycrystalline form by solid state reaction at 1200 °C. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Rietveld analysis of the XRD pattern. The crystal structure is cubic, space group Fm-3m (No. 225) with the lattice parameter, a = 8.210. Optical bandgap of the present system has been calculated using the UV-Vis Spectroscopy and Kubelka-Munk function, it's value being 2.45 eV. A detailed study of the electronic properties has also been carried out using the density functional theory (DFT) techniques implemented on WIEN2k. Importance of electron-electron interaction between the Co ions leading to half-metallic behavior, crystal and exchange splitting together with the hybridization between O and Co, W has been investigated using the total and partial density of states. [ABSTRACT FROM AUTHOR]