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

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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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Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/153164

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/mtrl-th/9508010
 http://arxiv.org/abs/mtrl-th/9508010

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arXiv