Dear all,
I'm a new learner of VASP.
Recently, I did a few surface calculations of Lead Titanate (PbTiO3) with cubic structure, the unreconstructed (111) surfaces.
I expected dangling bonds to appear in the band gap from the O and Ti dangling bonds in my calculations (both un-relaxated stucture and relaxed structure). However, in all my surface calculations above, there are no states in the gap. Thus I guess that VASP dosen't consider the surface dangling bond in the surface calculations, am I right?
Problem:
1. I want to know if my results are reasonable?
2. Can VASP calulate the surface dangling bond states and how to do such a calculation?
A query of "dangling bonds" calculation by using VASP
Moderators: Global Moderator, Moderator
-
pang_qing
A query of "dangling bonds" calculation by using VASP
Last edited by pang_qing on Fri Jan 09, 2009 1:37 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: A query of "dangling bonds" calculation by using VASP
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP