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arXiv · 1309.6785

Electronic Structure of Ordered Double Perovskite Ba2CoWO6

Rajyavardhan Ray·A K Himanshu·Kumar Brajesh·B K Choudhary·S K Bandyopadhyay·Pintu Sen·Uday Kumar·T P Sinha
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Abstract

Ba2CoWO6 (BCoW) has been synthesized in polycrystalline form by solid state reaction at 1200C. 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=8.210A. Optical band-gap of the present system has been calculated using the UV-Vis Spectroscopy and Kubelka-Munk function, its 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.

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Rajyavardhan Ray, A K Himanshu, Kumar Brajesh, B K Choudhary, S K Bandyopadhyay, Pintu Sen, Uday Kumar, T P Sinha. 2013-09-26. Electronic Structure of Ordered Double Perovskite Ba2CoWO6. https://doi.org/10.1063/1.4872887

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