The Influence of Gradient Corrections on Bulk and Surface Properties of TiO2 and SnO2

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dc.creatorGoniakowski, J.
dc.creatorHolender, J. M.
dc.creatorKantorovich, L. N.
dc.creatorGillan, M. J.
dc.creatorWhite, J. A.
dc.date1995-08-24
dc.date.accessioned2026-07-07T09:15:52Z
dc.date.available2026-07-07T09:15:52Z
dc.descriptionFirst-principles calculations based on density functional theory and the pseudo\-potential method have been used to investigate the influence of gradient corrections to the standard LDA technique on the equilibrium structure and energetics of rutile TiO$_2$ and SnO$_2$ perfect crystals and their (110) surfaces. We find that gradient corrections increase the calculated lattice parameters by roughly 3~\%, as has been found for other types of material. Gradient corrections give only very minor changes to the equilibrium surface structure, but reduce the surface energies by about 30~\%.
dc.descriptionREVTEX with 1 figure
dc.identifierhttps://arxiv.org/abs/mtrl-th/9508010
dc.identifierhttp://arxiv.org/abs/mtrl-th/9508010
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/153164
dc.subjectMaterials Science
dc.titleThe Influence of Gradient Corrections on Bulk and Surface Properties of TiO2 and SnO2
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