The Influence of Gradient Corrections on Bulk and Surface Properties of TiO2 and SnO2
J. Goniakowski, J.M. Holender, L.N. Kantorovich, M.J. Gillan, J.A. White
Abstract
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~\%.