A comparative study of the electronic structures of SrCu2O 2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy

K. G. Godinho, G. W. Watson, A. Walsh, A. J.H. Green, D. J. Payne, J. Harmer, R. G. Egdell

Research output: Contribution to journalArticle

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Abstract

The electronic structures of SrCu2O2 and PbCu 2O2 have been studied by density functional theory calculations in conjunction with high resolution X-ray photoemission spectroscopy (XPS) and electron paramagnetic resonance spectroscopy (EPR). In both materials there is linear O-Cu-O coordination and a band of Cu 3d states sits above a band of O 2p states, but with strong hybridisation between the two. The Pb ions in PbCu2O2 introduce new states of dominant Pb 6s atomic character below the bottom of the O 2p valence band together with states of mixed Pb 6s, O 2p and Cu 3d character at the top of the O 2p valence band. Hole states introduced by K doping in PbCu2O2 are shown to reside in anisotropic sites with clearly defined hyperfine couplings to 63Cu as revealed by EPR. Broadening of the EPR signal in K-doped SrCu2O2 is associated with averaging of the g value and Cu hyperfine anisotropy due to facile hole hopping. It is concluded that replacement of Sr with Pb does not facilitate delocalisation of the holes.

Original languageEnglish
Pages (from-to)2798-2806
Number of pages9
JournalJournal of Materials Chemistry
Volume18
Issue number24
DOIs
Publication statusPublished - 2008 Jun 17

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Photoemission
Electronic structure
Density functional theory
Paramagnetic resonance
Spectroscopy
Valence bands
X rays
Photoelectron spectroscopy
X ray spectroscopy
Anisotropy
Doping (additives)
Ions

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Chemistry

Cite this

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title = "A comparative study of the electronic structures of SrCu2O 2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy",
abstract = "The electronic structures of SrCu2O2 and PbCu 2O2 have been studied by density functional theory calculations in conjunction with high resolution X-ray photoemission spectroscopy (XPS) and electron paramagnetic resonance spectroscopy (EPR). In both materials there is linear O-Cu-O coordination and a band of Cu 3d states sits above a band of O 2p states, but with strong hybridisation between the two. The Pb ions in PbCu2O2 introduce new states of dominant Pb 6s atomic character below the bottom of the O 2p valence band together with states of mixed Pb 6s, O 2p and Cu 3d character at the top of the O 2p valence band. Hole states introduced by K doping in PbCu2O2 are shown to reside in anisotropic sites with clearly defined hyperfine couplings to 63Cu as revealed by EPR. Broadening of the EPR signal in K-doped SrCu2O2 is associated with averaging of the g value and Cu hyperfine anisotropy due to facile hole hopping. It is concluded that replacement of Sr with Pb does not facilitate delocalisation of the holes.",
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A comparative study of the electronic structures of SrCu2O 2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy. / Godinho, K. G.; Watson, G. W.; Walsh, A.; Green, A. J.H.; Payne, D. J.; Harmer, J.; Egdell, R. G.

In: Journal of Materials Chemistry, Vol. 18, No. 24, 17.06.2008, p. 2798-2806.

Research output: Contribution to journalArticle

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AU - Walsh, A.

AU - Green, A. J.H.

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AU - Harmer, J.

AU - Egdell, R. G.

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N2 - The electronic structures of SrCu2O2 and PbCu 2O2 have been studied by density functional theory calculations in conjunction with high resolution X-ray photoemission spectroscopy (XPS) and electron paramagnetic resonance spectroscopy (EPR). In both materials there is linear O-Cu-O coordination and a band of Cu 3d states sits above a band of O 2p states, but with strong hybridisation between the two. The Pb ions in PbCu2O2 introduce new states of dominant Pb 6s atomic character below the bottom of the O 2p valence band together with states of mixed Pb 6s, O 2p and Cu 3d character at the top of the O 2p valence band. Hole states introduced by K doping in PbCu2O2 are shown to reside in anisotropic sites with clearly defined hyperfine couplings to 63Cu as revealed by EPR. Broadening of the EPR signal in K-doped SrCu2O2 is associated with averaging of the g value and Cu hyperfine anisotropy due to facile hole hopping. It is concluded that replacement of Sr with Pb does not facilitate delocalisation of the holes.

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