A comparative study of the electronic structures of SrCu(2)O(2) and PbCu(2)O(2) by density functional theory, high resolution X-ray photoemission and electron paramagnetic resonance spectroscopy

Journal article

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. © The Royal Society of Chemistry 2008.

Authors: Godinho, K; Watson, G; Walsh, A; Green, A; Payne, D

• Publication status: Published
• Journal: JOURNAL OF MATERIALS CHEMISTRY
• Volume: 18
• Issue: 24
• Pages: 2798-2806
• Publication date: 2008-01-01
• DOI: 10.1039/b719364e
• EISSN: 1364-5501
• ISSN: 0959-9428
• Language: English