Hello:
I'm wondering if it is necessary to include on-site Coulomb energy when you are performing DFT calculations over surface transition metals (even metal oxides with this kind of metals), when you are studying adsorption, desorption or dissociation energies. I mean, for example, a system of an X molecule and a Rh surface to investigate dissociation energies of this molecule, do I have to use DFT+U correction? or just avoiding the use of a U value.
Thanks for your answers...
DFT+U and surface calculations
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 1
- Joined: Wed May 25, 2011 8:48 pm
DFT+U and surface calculations
Last edited by jeo.ec on Wed May 25, 2011 9:32 pm, edited 1 time in total.
-
- Hero Member
- Posts: 583
- Joined: Tue Nov 16, 2004 2:21 pm
- License Nr.: 5-67
- Location: Germany
DFT+U and surface calculations
Not by default. It depends on the degree of weirdness of you pure DFT solution. ;-)
Cheers,
Alex
Cheers,
Alex
Last edited by alex on Thu May 26, 2011 12:08 pm, edited 1 time in total.
-
- Full Member
- Posts: 105
- Joined: Tue Oct 12, 2010 11:10 pm
DFT+U and surface calculations
Let s say that for some metal oxides it s been proven that using DFT+U gives you more accurate results than DFT (comparing to experimental results)
So it s better to use DFT+U for those system such as Co3O4.
Cheers
So it s better to use DFT+U for those system such as Co3O4.
Cheers
Last edited by kambiz on Tue May 31, 2011 10:00 am, edited 1 time in total.