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X-ray spectroscopic study of the electronic structure of CuCrO2

Arnold, T; Payne, DJ; Bourlange, A; Hu, JP; Egdell, RG; Piper, LFJ; Colakerol, L; (2009) X-ray spectroscopic study of the electronic structure of CuCrO2. PHYS REV B , 79 (7) , Article 075102. 10.1103/PhysRevB.79.075102.

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The electronic structure of the p-type transparent conducting oxide CuCrO2 has been studied by x-ray photoemission, x-ray absorption, and x-ray emission spectroscopies. The upper part of the valence band derives mainly from Cu 3d and Cr 3d states while the lower valence-band states are of dominant O 2p atomic character, but with pronounced mutual hybridization among Cu 3d, Cr 3d, and O 2p states. Site specific electronic excitations have been studied by resonant inelastic x-ray scattering at the Cu L and Cr L edges. Inelastic loss at the Cu L edge is dominated by on-site interband excitations similar to those found in Cu2O, while at the Cr L edge localized excitations arising from ligand field splitting of the Cr 3d levels are observed. Mg doping on the Cr sites in CuCrO2 is shown to lead to a pronounced shift in the Fermi level toward the edge of the valence band. The experimental data are compared to electronic structure calculations on CuCrO2 carried out using density-functional methods corrected for onsite Coulomb repulsion.

Type: Article
Title: X-ray spectroscopic study of the electronic structure of CuCrO2
DOI: 10.1103/PhysRevB.79.075102
Keywords: copper compounds, density functional theory, Fermi level, magnesium, semiconductor doping, semiconductor materials, valence bands, X-ray absorption spectra, X-ray emission spectra, X-ray photoelectron spectra, PULSED-LASER DEPOSITION, THIN-FILMS, OPTOELECTRONIC PROPERTIES, SYNCHROTRON-RADIATION, ELECTRICAL-CONDUCTION, DELAFOSSITE STRUCTURE, TRANSPARENT OXIDES, CRYSTAL-STRUCTURE, CR2O3, PHOTOEMISSION
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/86627
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