Extracting convergent surface energies from slab calculations

Details Extracting convergent surface energies from slab calculations Extracting convergent surface energies from slab calculations

1996-10-07

arxiv.org/abs/cond-mat/9610046v1

J.Phys.Cond.Matt. 8, 6525 (1996)

Physics

Condensed Matter

Materials Science

3 revtex pages, 1 figure, in print on J. Phys. Cond. Matt

Scientific paper

10.1088/0953-8984/8/36/005

The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy is in error, in the context of calculations which used different methods to study the bulk and slab systems. We show here that this result is equally relevant for state-of-the-art computational methods which carefully treat bulk and slab systems in the same way. Here we compare different approaches, and present a solution to the problem that eliminates the divergence and leads to rapidly convergent and accurate surface energies.

Affiliated with

Also associated with

No associations

Rating

Extracting convergent surface energies from slab calculations 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 Extracting convergent surface energies from slab calculations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Extracting convergent surface energies from slab calculations will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-478300