The rutile TiO (110) surface: Obtaining converged structural properties from first-principles calculations (original) (raw)

… of chemical physics, 2006

Abstract

We investigate the effects of constraining the motion of atoms in finite slabs used to simulate the rutile (110) surface in first-principles calculations. We show that an appropriate choice of fixing atoms in a slab eliminates spurious effects due to the finite size of the slabs, leading to a considerable improvement in the simulation of the (110) surface. The method thus allows for a systematic improvement in convergence in calculating both geometrical and electronic properties. The advantages of this approach are illustrated by presenting the first ...

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