DFT+U and surface calculations

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jeo.ec · #1 Post by **jeo.ec** » Wed May 25, 2011 9:32 pm

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...

alex · #2 Post by **alex** » Thu May 26, 2011 12:08 pm

Not by default. It depends on the degree of weirdness of you pure DFT solution. ;-)

Cheers,

Alex

kambiz · #3 Post by **kambiz** » Tue May 31, 2011 10:00 am

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