Trends in the band structures of the group-I and -II oxides

Mikajlo, EA; Dorsett, HE; Ford, MJ

Trends in the band structures of the group-I and -II oxides

Mikajlo, EA Dorsett, HE Ford, MJ

Permalink

Publication Type:: Journal Article
Citation:: Journal of Chemical Physics, 2004, 120 (22), pp. 10799 - 10806
Issue Date:: 2004-06-08

Open Access

Copyright Clearance Process

Recently Added
In Progress
Open Access

This item is open access.

Adobe PDF

Download full textAdobe PDF (437.24 kB)

View on publisher's site

View statistics

Full metadata record

Field	Value	Language
dc.contributor.author	Mikajlo, EA	en_US
dc.contributor.author	Dorsett, HE	en_US
dc.contributor.author	Ford, MJ https://orcid.org/0000-0002-8595-5900	en_US
dc.date.issued	2004-06-08	en_US
dc.identifier.citation	Journal of Chemical Physics, 2004, 120 (22), pp. 10799 - 10806	en_US
dc.identifier.issn	0021-9606	en_US
dc.identifier.uri	http://hdl.handle.net/10453/777
dc.description.abstract	The band structures for the six lightest group-I and -II oxides were measured and calculated. These band structures were measured by using electron momentum spectroscopy, a technique that maps the ground-state occupied orbitals resolved both in energy and momentum. These measurement were compared with first-principles calculations carried out within the linear combination of atomic orbitals approximation using Hartee-Fock (HF) and density functional (DFT) method. It was shown that the calculated O 2p bandwidths and O 2p-2s band gaps generally scale linearly with the inverse of the oxygen-oxygen separation squared, but consistently showed an anomaly at Li2O.	en_US
dc.relation.ispartof	Journal of Chemical Physics	en_US
dc.relation.isbasedon	10.1063/1.1738635	en_US
dc.subject.classification	Chemical Physics	en_US
dc.title	Trends in the band structures of the group-I and -II oxides	en_US
dc.type	Journal Article
utslib.citation.volume	22	en_US
utslib.citation.volume	120	en_US
utslib.for	0306 Physical Chemistry (incl. Structural)	en_US
utslib.for	02 Physical Sciences	en_US
utslib.for	03 Chemical Sciences	en_US
utslib.for	09 Engineering	en_US
dc.location.activity	Deakin University, Geelong, Victoria
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/DVC (Research)
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	open_access
pubs.issue	22	en_US
pubs.publication-status	Published	en_US
pubs.volume	120	en_US

Abstract:

The band structures for the six lightest group-I and -II oxides were measured and calculated. These band structures were measured by using electron momentum spectroscopy, a technique that maps the ground-state occupied orbitals resolved both in energy and momentum. These measurement were compared with first-principles calculations carried out within the linear combination of atomic orbitals approximation using Hartee-Fock (HF) and density functional (DFT) method. It was shown that the calculated O 2p bandwidths and O 2p-2s band gaps generally scale linearly with the inverse of the oxygen-oxygen separation squared, but consistently showed an anomaly at Li2O.

Please use this identifier to cite or link to this item:

http://hdl.handle.net/10453/777