Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy

D. Shin, J. S. Foord, D. J. Payne, T. Arnold, D. J. Aston, R. G. Egdell, K. G. Godinho, D. O. Scanlon, B. J. Morgan, G. W. Watson, E. Mugnier, C. Yaicle, A. Rougier, L. Colakerol, P. A. Glans, L. F. J. Piper, K. E. Smith

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Abstract

The widths of the valence bands in the copper (I) delafossites CuGaO2, CuInO2, and CuScO2 have been measured by O K-shell x-ray emission spectroscopy and are compared with previous experimental work on CuAlO2 and CuCrO2. In agreement with recent density-functional theory calculations it is found that the bandwidth decreases in the series CuAlO2>CuGaO2>CuInO2>CuScO2. It is shown that states at the top of the valence band are of dominant Cu 3dz2 atomic character but with significant mixing with O 2p states.

Original languageEnglish
JournalPhysical Review B
Volume80
Issue number23
DOIs
Publication statusPublished - 3 Nov 2009

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    Shin, D., Foord, J. S., Payne, D. J., Arnold, T., Aston, D. J., Egdell, R. G., Godinho, K. G., Scanlon, D. O., Morgan, B. J., Watson, G. W., Mugnier, E., Yaicle, C., Rougier, A., Colakerol, L., Glans, P. A., Piper, L. F. J., & Smith, K. E. (2009). Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy. Physical Review B, 80(23). https://doi.org/10.1103/PhysRevB.80.233105