Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 18, Issue 17, Pages 4207-4217Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/18/17/009
Keywords
-
Categories
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available