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Title: Electronic structure of ordered double perovskite Ba{sub 2}CoWO{sub 6}

Ba{sub 2}CoWO{sub 6} (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 band-gap 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.
Authors:
 [1] ; ; ;  [2] ;  [3] ;  [4] ;  [5] ;  [6]
  1. Department of Physics, Indian Institute of Technology Kanpur, Kanpur-208016, India and Nanostructured and Advanced Material Laboratory, Variable Energy Cyclotron Centre, 1/AF, Bidhannagar, Saltlake, Kolkata-700064 (India)
  2. Nanostructured and Advanced Material Laboratory, Variable Energy Cyclotron Centre, 1/AF, Bidhannagar, Saltlake, Kolkata-700064 (India)
  3. Department of Physics, Veer Kunwar Singh University, Ara-802301, Bihar (India)
  4. University Department of Physics, Ranchi University, Jharkhand-834001 (India)
  5. Department of Physical Sciences, IISER, Mohanpur Campus, Mohanpur-741252, West Bengal (India)
  6. Department of Physics, Bose Institute, Kolkata-700042 (India)
Publication Date:
OSTI Identifier:
22269259
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COBALT IONS; CRYSTAL STRUCTURE; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRON-ELECTRON COLLISIONS; ELECTRON-ELECTRON COUPLING; ELECTRON-ELECTRON INTERACTIONS; ELECTRONIC STRUCTURE; LATTICE PARAMETERS; PEROVSKITE; POLYCRYSTALS; SOLIDS; SPACE GROUPS; SPECTROSCOPY; X-RAY DIFFRACTION