Electronic structure of ordered double perovskite Ba{sub 2}CoWO{sub 6}
- 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)
- Nanostructured and Advanced Material Laboratory, Variable Energy Cyclotron Centre, 1/AF, Bidhannagar, Saltlake, Kolkata-700064 (India)
- Department of Physics, Veer Kunwar Singh University, Ara-802301, Bihar (India)
- University Department of Physics, Ranchi University, Jharkhand-834001 (India)
- Department of Physical Sciences, IISER, Mohanpur Campus, Mohanpur-741252, West Bengal (India)
- Department of Physics, Bose Institute, Kolkata-700042 (India)
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.
- OSTI ID:
- 22269259
- Journal Information:
- AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1591; ISSN APCPCS; ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ab initio study of double perovskites Ba{sub 2}DySbO{sub 6}
Zn{sub 1-x}Co{sub x}O nanoparticles: Synthesis and study of enhanced optical and structural properties
Related Subjects
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