X-ray spectroscopic study of the electronic structure of CuCrO(2)

Reference:

Arnold, T., Payne, D. J., Bourlange, A., Hu, J. P., Egdell, R. G., Piper, L. F. J., Colakerol, L., Masi, A., Glans, P. A., Learmonth, T., Smith, K. E., Guo, J., Scanlon, D. O., Walsh, A., Morgan, B. J. and Watson, G. W., 2009. X-ray spectroscopic study of the electronic structure of CuCrO(2). Physical Review B, 79 (7), 075102.

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Official URL:

http://dx.doi.org/10.1103/PhysRevB.79.075102

Abstract

The electronic structure of the p-type transparent conducting oxide CuCrO(2) 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 Cu(2)O, 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 CuCrO(2) 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 CuCrO(2) carried out using density-functional methods corrected for onsite Coulomb repulsion.

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