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

doi:10.1103/PhysRevB.80.233105

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

Department of Chemistry

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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 3d_z² atomic character but with significant mixing with O 2p states.

Original language	English
Journal	Physical Review B
Volume	80
Issue number	23
DOIs	https://doi.org/10.1103/PhysRevB.80.233105
Publication status	Published - 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

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 2009, 'Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy', Physical Review B, vol. 80, no. 23. https://doi.org/10.1103/PhysRevB.80.233105

@article{2af1a184ca104ab78b5881f27dec0ee0,

title = "Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy",

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.",

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

year = "2009",

month = nov,

day = "3",

doi = "10.1103/PhysRevB.80.233105",

language = "English",

volume = "80",

journal = "Physical Review B",

issn = "1098-0121",

publisher = "American Physical Society",

number = "23",

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TY - JOUR

T1 - Comparative study of bandwidths in copper delafossites from x-ray emission spectroscopy

AU - Shin, D.

AU - Foord, J. S.

AU - Payne, D. J.

AU - Arnold, T.

AU - Aston, D. J.

AU - Egdell, R. G.

AU - Godinho, K. G.

AU - Scanlon, D. O.

AU - Morgan, B. J.

AU - Watson, G. W.

AU - Mugnier, E.

AU - Yaicle, C.

AU - Rougier, A.

AU - Colakerol, L.

AU - Glans, P. A.

AU - Piper, L. F. J.

AU - Smith, K. E.

PY - 2009/11/3

Y1 - 2009/11/3

N2 - 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.

AB - 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.

UR - http://dx.doi.org/10.1103/PhysRevB.80.233105

U2 - 10.1103/PhysRevB.80.233105

DO - 10.1103/PhysRevB.80.233105

M3 - Article

SN - 1098-0121

VL - 80

JO - Physical Review B

JF - Physical Review B

IS - 23

ER -

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

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