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Experimental and theoretical study of the electronic structure of HgO and Tl2O3


Reference:

Glans, P. A., Learmonth, T., Smith, K. E., Guo, J., Walsh, A., Watson, G. W., Terzi, F. and Egdell, R. G., 2005. Experimental and theoretical study of the electronic structure of HgO and Tl2O3. Physical Review B, 71 (23), 235109.

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Official URL:

http://dx.doi.org/235109 10.1103/PhysRevB.71.235109

Abstract

The electronic structures of HgO and Tl2O3 have been investigated by valence and core-level x-ray photoemission, x-ray absorption, and x-ray emission spectroscopies. Valence-band photoemission under Al K alpha excitation is dominated by the metal 5d partial density of states and thus provides a sensitive probe of shallow core mixing into the O 2p valence-band states. Conversely O K shell emission is determined by the O 2p partial density of states and therefore allows the extent of corresponding mixing of O 2p character into the shallow core states to be measured. The experimental work is supported by band-structure calculations carried out within the framework of density-functional theory. It is shown that the bonding in HgO involves significant mixing between O 2p states and both Hg 6s and shallow core 5d states: the calculated O 2p partial density of states mirrors the O K shell emission spectrum and reveals significant O 2p character within the shallow core Hg 5d states. There is, however, little direct on-site mixing between the Hg 6s and 5d states. In Tl2O3, the hybridization of the deeper metal 5d states with O 2p states is much less pronounced than in HgO. Moreover, the states at the bottom of what is conventionally regarded as the O 2p valence band are found in fact to have very strong Tl 6s atomic character. The photoemission spectrum of Tl2O3 shows a well-defined metallic Fermi edge: the shape of the structure around the photoemission onset suggests that the metallic nature of Tl2O3 arises from an occupation of states above the main valence-band edge, probably arising from oxygen vacancy defects. The conduction electrons of Tl2O3 are strongly perturbed by ionization of Tl core levels, giving rise to distinctive plasmon satellites in core x-ray photoemission spectroscopy.

Details

Item Type Articles
CreatorsGlans, P. A., Learmonth, T., Smith, K. E., Guo, J., Walsh, A., Watson, G. W., Terzi, F. and Egdell, R. G.
DOI10.1103/PhysRevB.71.235109
Uncontrolled Keywordselectrical-conduction, photoelectron-spectra, state, cu-o system, semiconductor transition, spectroscopy, bulk superconductivity, sn-doped in2o3, crystal thallic oxide, x-ray photoemission
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code24030

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