Dear all,
This is a general question about calculating the binding energies of intermediates on oxide surfaces. Suppose I have an oxide ABO3 and I want to calculate the binding energies on the (001) surface, then that is straightforward. But what if I have substituted the B atoms by a fraction B', say 1/16 and I want to see the effect of this substitution on the binding energies. What is the best strategy to do so? Do I move the dopant to different sites and see how the binding energy changes? What if I have 2/16, 3/16, 4/16, etc atoms, the possibilities become very large. How is this done normally?
Many thanks...
Calculating surface binding energies in oxide solid solution
Moderators: Global Moderator, Moderator
-
hat343
- Newbie
- Posts: 13
- Joined: Mon Oct 18, 2010 12:36 pm
- License Nr.: 5-1987
- Location: London
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Calculating surface binding energies in oxide solid solution
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