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Title: A medium-energy photoemission and ab-initio investigation of cubic yttria-stabilised zirconia

Experimental and theoretical investigations into the electronic properties and structure of cubic yttria-stabilized zirconia are presented. Medium-energy x-ray photoemission spectroscopy measurements have been carried out for material with a concentration of 8-9 mol. % yttria. Resonant photoemission spectra are obtained for a range of photon energies that traverse the L2 absorption edge for both zirconium and yttrium. Through correlation with results from density-functional theory (DFT) calculations, based on structural models proposed in the literature, we assign photoemission peaks appearing in the spectra to core lines and Auger transitions. An analysis of the core level features enables the identification of shifts in the core level energies due to different local chemical environments of the constituent atoms. In general, each core line feature can be decomposed into three contributions, with associated energy shifts. Their identification with results of DFT calculations carried out for proposed atomic structures, lends support to these structural models. The experimental results indicate a multi-atom resonant photoemission effect between nearest-neighbour oxygen and yttrium atoms. Near-edge x-ray absorption fine structure spectra for zirconium and yttrium are also presented, which correlate well with calculated Zr- and Y-4d electron partial density-of-states and with Auger electron peak area versus photon energy curve.
Authors:
 [1] ;  [2] ;  [1] ;  [2] ;  [3] ;  [1] ;  [4] ; ; ; ; ;  [5] ;  [6] ;  [7] ;  [5] ;  [2]
  1. School of Physics, The University of Sydney, New South Wales 2006 (Australia)
  2. (Australia)
  3. School of Physics, Monash University, Clayton, Victoria 3800 (Australia)
  4. (Korea, Republic of)
  5. Australian Nuclear Science and Technology Organisation, Lucas Heights, New South Wales 2234 (Australia)
  6. OmniVac GmbH, Espensteigstrasse 16, 67661 Kaiserslautern (Germany)
  7. National Synchrotron Radiation Research Center, Hsinchu Science Park, Hsinchu 30076, Taiwan (China)
Publication Date:
OSTI Identifier:
22273630
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 14; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CONCENTRATION RATIO; CORRELATIONS; CUBIC LATTICES; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ELECTRONS; EMISSION SPECTRA; EMISSION SPECTROSCOPY; ENERGY-LEVEL DENSITY; FINE STRUCTURE; PHOTOEMISSION; PHOTONS; STRUCTURAL MODELS; X-RAY SPECTROSCOPY; YTTRIUM OXIDES; ZIRCONIUM OXIDES