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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


Reference:

Godinho, K. G., Watson, G. W., Walsh, A., Green, A. J. H., Payne, D. J., Harmer, J. and Egdell, R. G., 2008. 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. Journal of Materials Chemistry, 18 (24), pp. 2798-2806.

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Official URL:

http://dx.doi.org/10.1039/b719364e

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.

Details

Item Type Articles
CreatorsGodinho, K. G., Watson, G. W., Walsh, A., Green, A. J. H., Payne, D. J., Harmer, J. and Egdell, R. G.
DOI10.1039/b719364e
Uncontrolled Keywordsoptical-properties, transparent oxides, thin-films, approximation, 1st principles, fabrication, n-zno, cualo2, conduction, simulation
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code24018

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