Effect of Cr substitution on the electronic structure of CuAl(1-x)Cr(x)O(2)
Scanlon, D. O., Walsh, A., Morgan, B. J., Watson, G. W., Payne, D. J. and Egdell, R. G., 2009. Effect of Cr substitution on the electronic structure of CuAl(1-x)Cr(x)O(2). Physical Review B, 79 (3), 035101.
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The geometries and electronic structures of CuAl(1-x)Cr(x)O(2) 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 similar 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. W., 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|
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