The energetics and structure of rutile TiO2(110)
Artikel i vetenskaplig tidskrift, 2006

Density functional theory and a pseudopotential plane wave method are applied to study electronic and structural properties of the defect-free TiO2(110) surface. The variations of the surface energy, work function, and atomic displacements are examined for partially and fully relaxed slabs modelling the rutile (110) surface, and consisting of up to 33 atomic layers. Relatively small relaxations of atomic positions in the outermost layers have a strong influence on the calculated surface energies and work functions. The effect of nonequivalence of the odd-even layer terminations is explored. A simple method is proposed which allows one to estimate accurate surface energies for relaxed systems from calculations for partially relaxed slabs.

ULTRASOFT PSEUDOPOTENTIALS

WAVE BASIS-SET

TITANIUM-DIOXIDE

AB-INITIO

MOLECULAR-DYNAMICS

GENERALIZED GRADIENT APPROXIMATION

ADSORPTION

TIO2 110 SURFACE

FIRST-PRINCIPLES CALCULATIONS

TOTAL-ENERGY CALCULATIONS

Författare

Adam Kiejna

Tomas Pabiasiak

Shiwu Gao

Göteborgs universitet

JOURNAL OF PHYSICS-CONDENSED MATTER

Vol. 18 4207-4217

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