Improving the convergence of defect calculations in supercells - an ab initio study of the neutral silicon vacancy

Details Improving the convergence of defect calculations in supercells - an ab initio study of the neutral silicon vacancy Improving the convergence of defect calculations in supercells - an ab initio study of the neutral silicon vacancy

2003-01-10

arxiv.org/abs/cond-mat/0301146v1

Physics

Condensed Matter

Materials Science

18 pages, 5 figures, requires RevTex4

Scientific paper

10.1103/PhysRevB.67.075204

We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a prototypical defect which has been studied extensively using ab initio methods, yet remarkably there is still no consensus about the energy or structure of this defect, or even whether the nearest neighbour atoms relax inwards or outwards. In this paper we show that the differences between previous calculations can be attributed to supercell convergence errors, and we demonstrate how to systematically reduce each such source of error. The various sources of scatter in previous theoretical studies are discussed and a new effect, that of supercell symmetry, is identified. It is shown that a consistent treatment of this effect is crucial to understanding the systematic effects of increasing the supercell size. This work therefore also presents the best converged ab initio study of the neutral silicon vacancy to date.

Affiliated with

Also associated with

No associations

Rating

Improving the convergence of defect calculations in supercells - an ab initio study of the neutral silicon vacancy does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Improving the convergence of defect calculations in supercells - an ab initio study of the neutral silicon vacancy, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Improving the convergence of defect calculations in supercells - an ab initio study of the neutral silicon vacancy will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-231086