Effect of Cr substitution on the electronic structure of CuAl1−xCrxO2
Scanlon, D. O., Walsh, A., Morgan, B. J., Watson, G. J., Payne, D. J. and Egdell, R. G., 2009. Effect of Cr substitution on the electronic structure of CuAl1−xCrxO2. Physical Review B, 79 (3), 035101.
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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.
|Creators||Scanlon, D. O., Walsh, A., Morgan, B. J., Watson, G. J., Payne, D. J. and Egdell, R. G.|
|Uncontrolled 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|
|Departments||Faculty of Science > Chemistry|
|Research Centres||Centre for Sustainable Chemical Technologies|
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