Effect of Cr substitution on the electronic structure of CuAl1−xCrxO2

David O. Scanlon, Aron Walsh, Benjamin J. Morgan, Graeme J. Watson, David J. Payne, Russell G. Egdell

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The geometries and electronic structures of CuAl1−xCrxO2 have been investigated using density-functional theory with on-site corrections for strongly correlated systems (GGA+U) for x=0,1/2,1. Al is found to be well described within the ionic model, with a valence charge corresponding to a +3 oxidation state. Substituting Cr for Al is predicted to increase the density of states at the top of the valence band, in agreement with experimental x-ray photoemission spectroscopy data. Analysis of atom-projected densities of states and valence charges suggests that this is due to increased covalency between Cr and O; the valence charge for O in the Cu-O-(Al,Cr) subunits changes from −1.74 to ∼−1.25 when Cr replaces Al. This produces an indirect oxygen-mediated change to the Cu d states.

Original languageEnglish
Article number035101
JournalPhysical Review B
Issue number3
Publication statusPublished - 5 Jan 2009


  • aluminium compounds
  • valence bands
  • correlated electron systems
  • oxidation
  • electronic density of states
  • theory
  • cugao2
  • cualo2
  • density functional
  • doping
  • semiconductor
  • crystal-structure
  • conductivity
  • 1st-principles
  • oxide
  • thin-films
  • copper compounds
  • transparent
  • X-ray photoelectron spectra
  • chromium
  • strongly
  • gradient


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