Occopt for surface free energy calculation (polar surface)
Posted: Fri Apr 05, 2013 7:56 am
Hi,
I'm doing some surface free energy calculations for a semiconductor surface. This involves using some slabs of the crystal and some vacuum layers. The surface I'm looking at involves only the cations of the material in the plane. I was wondering if it's necessary to use occopt values for metallic cases (3 to 7) for the polar surface, and if so, is there any way to reconcile this with the use of occopt=1 for the semiconductor bulk?
Thanks a lot.
I'm doing some surface free energy calculations for a semiconductor surface. This involves using some slabs of the crystal and some vacuum layers. The surface I'm looking at involves only the cations of the material in the plane. I was wondering if it's necessary to use occopt values for metallic cases (3 to 7) for the polar surface, and if so, is there any way to reconcile this with the use of occopt=1 for the semiconductor bulk?
Thanks a lot.