Electronic band structure of calcium oxide

Bolorizadeh, MA; Sashin, VA; Kheifets, AS; Ford, MJ

Electronic band structure of calcium oxide

Bolorizadeh, MA Sashin, VA Kheifets, AS Ford, MJ

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Publication Type:: Journal Article
Citation:: Journal of Electron Spectroscopy and Related Phenomena, 2004, 141 (1), pp. 27 - 38
Issue Date:: 2004-10-01

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Field	Value	Language
dc.contributor.author	Bolorizadeh, MA	en_US
dc.contributor.author	Sashin, VA	en_US
dc.contributor.author	Kheifets, AS	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.date.issued	2004-10-01	en_US
dc.identifier.citation	Journal of Electron Spectroscopy and Related Phenomena, 2004, 141 (1), pp. 27 - 38	en_US
dc.identifier.issn	0368-2048	en_US
dc.identifier.uri	http://hdl.handle.net/10453/748
dc.description.abstract	We employed electron momentum spectroscopy (EMS) to measure the bulk electronic structure of calcium oxide. We extracted the electron momentum density (EMD), density of occupied states (DOS), band dispersions, bandwidths and intervalence bandgaps from the data. The results are compared with calculations based on the full potential linear muffin-tin orbital(FP-LMTO) approximation. While the bandwidths of 0.6±0.2 and 1.2±0.1 eV for the s- and p-bands, respectively, and their dispersions agree well with the LMTO calculation, the relative intensity of the two bands is at odds with the theory. The measured intervalence bandgap at the Γ-point of 16.5±0.2 eV is larger by 2.1 eV than that from the LMTO calculation. The experimental bandwidth of the Ca 3p semi-core level of 0.7±0.1 eV agrees with the LMTO prediction. The measured bandgap between this level and the s-band is 3.6±0.2 eV. The Ca 3s-3p level splitting is in excellent agreement with the literature. © 2004 Elsevier B.V. All rights reserved.	en_US
dc.relation.ispartof	Journal of Electron Spectroscopy and Related Phenomena	en_US
dc.relation.isbasedon	10.1016/j.elspec.2004.04.004	en_US
dc.subject.classification	Chemical Physics	en_US
dc.title	Electronic band structure of calcium oxide	en_US
dc.type	Journal Article
utslib.citation.volume	1	en_US
utslib.citation.volume	141	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics	en_US
utslib.for	0204 Condensed Matter Physics	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
utslib.copyright.status	open_access
pubs.issue	1	en_US
pubs.publication-status	Published	en_US
pubs.volume	141	en_US

Abstract:

We employed electron momentum spectroscopy (EMS) to measure the bulk electronic structure of calcium oxide. We extracted the electron momentum density (EMD), density of occupied states (DOS), band dispersions, bandwidths and intervalence bandgaps from the data. The results are compared with calculations based on the full potential linear muffin-tin orbital(FP-LMTO) approximation. While the bandwidths of 0.6±0.2 and 1.2±0.1 eV for the s- and p-bands, respectively, and their dispersions agree well with the LMTO calculation, the relative intensity of the two bands is at odds with the theory. The measured intervalence bandgap at the Γ-point of 16.5±0.2 eV is larger by 2.1 eV than that from the LMTO calculation. The experimental bandwidth of the Ca 3p semi-core level of 0.7±0.1 eV agrees with the LMTO prediction. The measured bandgap between this level and the s-band is 3.6±0.2 eV. The Ca 3s-3p level splitting is in excellent agreement with the literature. © 2004 Elsevier B.V. All rights reserved.

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http://hdl.handle.net/10453/748