Browsing Chemistry by Subject "density functional theory"
Now showing items 1-6 of 6
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Computational modelling of solid oxide eletrolytes and their interfaces for energy applications
(Trinity College Dublin. School of Chemistry. Discipline of Chemistry, 2018)One of the greatest challenges we are currently facing is the development of efficient, clean and environmentally friendly methods of converting and storing energy from renewable resources. Solid oxide fuel cells and solid ... -
Electronic origins of structural distortions in post-transition metal oxides: Experimental and theoretical evidence for a revision of the lone pair model
(2006)Structural distortions in post-transition metal oxides are often explained in terms of the influence of sp hybrid "lone pairs." Evidence is presented here showing that this model must be revised. The electronic structures ... -
Nature of electronic states at the Fermi level of metallic beta-PbO2 revealed by hard x-ray photoemission spectroscopy
(APS, 2007)The nature of electronic states at the Fermi energy in metallic beta-PbO2 has been identified by hard x-ray photoemission spectroscopy (HXPS) combined with x-ray emission spectroscopy and density-functional theory calculations. ... -
A theoretical and experimental study of the distorted pyrochlore Bi2Sn2O7
(2006)The pyrochlore based bismuth stannate, Bi 2 Sn 2 O 7 , is a material with important applications in catalysis and gas sensing. The thermodynamically stable a phase has 352 atoms in the unit cell and is one of the ... -
X-ray spectroscopic study of the electronic structure of CuCrO2
(2009)The electronic structure of the p-type transparent conducting oxide CuCrO2 has been studied by x-ray photoemission, x-ray absorption, and x-ray emission spectroscopies. The upper part of the valence band derives mainly ...