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

Research output: Contribution to journalArticle

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Abstract

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
Volume79
Issue number3
DOIs
Publication statusPublished - 5 Jan 2009

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Photoelectron spectroscopy
Valence bands
Electronic structure
Density functional theory
Substitution reactions
substitutes
Oxygen
electronic structure
valence
X rays
Atoms
Oxidation
Geometry
photoelectric emission
density functional theory
oxidation
oxygen
geometry
spectroscopy
atoms

Keywords

  • 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

Cite this

Scanlon, D. O., Walsh, A., Morgan, B. J., Watson, G. J., Payne, D. J., & Egdell, R. G. (2009). Effect of Cr substitution on the electronic structure of CuAl1−xCrxO2. Physical Review B, 79(3), [035101]. https://doi.org/10.1103/PhysRevB.79.035101

Effect of Cr substitution on the electronic structure of CuAl1−xCrxO2. / Scanlon, David O.; Walsh, Aron; Morgan, Benjamin J.; Watson, Graeme J.; Payne, David J.; Egdell, Russell G.

In: Physical Review B, Vol. 79, No. 3, 035101, 05.01.2009.

Research output: Contribution to journalArticle

Scanlon, David O. ; Walsh, Aron ; Morgan, Benjamin J. ; Watson, Graeme J. ; Payne, David J. ; Egdell, Russell G. / Effect of Cr substitution on the electronic structure of CuAl1−xCrxO2. In: Physical Review B. 2009 ; Vol. 79, No. 3.
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