A comparative study of the electronic structures of SrCu2O2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy

K G Godinho, G W Watson, Aron 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 PbCu2O2 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 Cu-63 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

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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

Keywords

  • optical-properties
  • transparent oxides
  • thin-films
  • approximation
  • 1st principles
  • fabrication
  • n-zno
  • cualo2
  • conduction
  • simulation

Cite this

A comparative study of the electronic structures of SrCu2O2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy. / Godinho, K G; Watson, G W; Walsh, Aron; Green, A J H; Payne, D J; Harmer, J; Egdell, R G.

In: Journal of Materials Chemistry, Vol. 18, No. 24, 2008, p. 2798-2806.

Research output: Contribution to journalArticle

Godinho, K G ; Watson, G W ; Walsh, Aron ; Green, A J H ; Payne, D J ; Harmer, J ; Egdell, R G. / A comparative study of the electronic structures of SrCu2O2 and PbCu2O2 by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy. In: Journal of Materials Chemistry. 2008 ; Vol. 18, No. 24. pp. 2798-2806.
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abstract = "The electronic structures of SrCu2O2 and PbCu2O2 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 Cu-63 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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