Browsing School of Chemistry by Author "ALLEN, JEREMY"
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Chemical bonding in copper-based transparent conducting oxides: CuMO(2) (M = In, Ga, Sc)
SCANLON, DAVID; ALLEN, JEREMY; WATSON, GRAEME WILLIAM; GODINHO, KATHERINE GITANJALI (Institute of Physics, 2011)The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO(2) (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb ... -
Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO3 using GGA and hybrid DFT
SCANLON, DAVID; WATSON, GRAEME; ALLEN, JEREMY (2011)Silver antimonate, AgSbO3, in both its defective pyrochlore and ilmenite structural polymorphs, has been suggested as a possible candidate mixed metal oxide for use in the photocatalytic splitting of water in visible light. ... -
Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory
WATSON, GRAEME; SCANLON, DAVID; ALLEN, JEREMY; SCANLON, DAVID (2010)Mixed-valence AgO has attracted attention due to its utility in battery technologies. Despite this, a nanoscopic understanding of its electronic structure has been lacking and there has been considerable controversy about ... -
The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications
WATSON, GRAEME; ALLEN, JEREMY (2014)In this study, density functional theory is used to evaluate the electronic structure of the antimony chalcogenide series. Analysis of the electronic density of states and charge density shows that asymmetric density, or ... -
Electronic structures of silver oxides
WATSON, GRAEME; ALLEN, JEREMY; SCANLON, DAVID (2011)The oxides of silver have a number of important technological applications, including use in battery technology, catalysis, and in the treatment of dermatological conditions. However, only the Ag2O phase has been well ...