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Title: Analysis of the electronic structure of ZrO{sub 2} by Compton spectroscopy

The electronic structure of ZrO{sub 2} is studied using the Compton scattering technique. The first-ever Compton profile measurement on polycrystalline ZrO{sub 2} was obtained using 59.54 keV gamma-rays emanating from the {sup 241}Am radioisotope. To explain the experimental data, we compute theoretical Compton profile values using the method of linear combination of atomic orbitals in the framework of density functional theory. The correlation scheme proposed by Perdew-Burke-Ernzerhof and the exchange scheme of Becke are considered. The ionic-model-based calculations for a number of configurations, i.e., Zr{sup +x}(O{sup -x/2}){sub 2} (0 {<=} x {<=} 2), are also performed to estimate the charge transfer on compound formation, and the study supports transfer of 1.5 electrons from Zr to O atoms.
Authors:
;  [1] ; ; ;  [2] ;  [3]
  1. University of Tikrit 42, Department of Physics (Iraq)
  2. University of Rajasthan, Department of Physics (India)
  3. University of Kota, Department of Pure and Applied Physics (India)
Publication Date:
OSTI Identifier:
22210552
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Experimental and Theoretical Physics; Journal Volume: 117; Journal Issue: 1; Other Information: Copyright (c) 2013 Pleiades Publishing, Ltd.; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AMERICIUM 241; COMPTON EFFECT; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ELECTRONS; EXPERIMENTAL DATA; GAMMA RADIATION; LCAO METHOD; POLYCRYSTALS; SPECTROSCOPY; ZIRCONIUM IONS; ZIRCONIUM OXIDES