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

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

1995-08-24

arxiv.org/abs/mtrl-th/9508010v1

Physics

Condensed Matter

Materials Science

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Scientific paper

First-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~\%.

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