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.
@article{arxiv.1309.6785,
title = {Electronic Structure of Ordered Double Perovskite Ba2CoWO6},
author = {Rajyavardhan Ray and A K Himanshu and Kumar Brajesh and B K Choudhary and S K Bandyopadhyay and Pintu Sen and Uday Kumar and T P Sinha},
journal= {arXiv preprint arXiv:1309.6785},
year = {2015}
}
Comments
3 pages, 3 figures, submitted to 58th DAE-SSPS 2013