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

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    2009

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    Shin, D, Foord, JS, Payne, DJ, Arnold, T, Aston, DJ, Egdell, RG, Godinho, KG, Scanlon, DO, Morgan, BJ, Watson, GW, Mugnier, E, Yaicle, C, Rougier, A, Colakerol, L, Glans, PA, Piper, LFJ, Smith, KE, Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy, PHYSICAL REVIEW B, 80, 2009, 233105

    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.

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    http://hdl.handle.net/2262/50584

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    Chemistry (Scholarly Publications)
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    Keywords

    Physical chemistry, Delafossite, XES, DFT

    Sponsor: Science Foundation Ireland (SFI)

    Author's Homepage: http://people.tcd.ie/watsong

    Author: WATSON, GRAEME

    Author: SCANLON, DAVID

    Type of material: Journal Article