X-ray spectroscopic study of the electronic structure of CuCrO2

T. Arnold, D. J. Payne, A. Bourlange, J. P. Hu, R. G. Egdell, L. F. J. Piper, L. Colakerol, A. De Masi, P.-A. Glans, T. Learmonth, K. E. Smith, J. Guo, D. O. Scanlon, A. Walsh, B. J. Morgan, and G. W. Watson
Phys. Rev. B 79, 075102 – Published 5 February 2009

Abstract

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 Cu3d and Cr3d states while the lower valence-band states are of dominant O2p atomic character, but with pronounced mutual hybridization among Cu3d, Cr3d, and O2p states. Site specific electronic excitations have been studied by resonant inelastic x-ray scattering at the CuL and CrL edges. Inelastic loss at the CuL edge is dominated by on-site interband excitations similar to those found in Cu2O, while at the CrL edge localized excitations arising from ligand field splitting of the Cr3d 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.

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  • Received 31 October 2008

DOI:https://doi.org/10.1103/PhysRevB.79.075102

©2009 American Physical Society

Authors & Affiliations

T. Arnold, D. J. Payne, A. Bourlange, J. P. Hu, and R. G. Egdell*

  • Department of Chemistry, Inorganic Chemistry Laboratory, South Parks Road, Oxford OX1 3QR, United Kingdom

L. F. J. Piper, L. Colakerol, A. De Masi, P.-A. Glans, T. Learmonth, and K. E. Smith

  • Department of Physics, Boston University, 590 Commonwealth Avenue, Boston, Massachusetts 02215, USA

J. Guo

  • Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

D. O. Scanlon, A. Walsh, B. J. Morgan, and G. W. Watson

  • School of Chemistry, Trinity College Dublin, Dublin 2, Ireland

  • *Corresponding author: russell.egdell@chem.ox.ac.uk
  • Present address: National Renewable Energy Laboratory, Golden, Colorado 80401, USA

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Issue

Vol. 79, Iss. 7 — 15 February 2009

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