Dear pro.Balha,
we want to know if it is reasonable to use GGA+U for the
non-corrolated orbitals like p orbitals?
we have used GGA+U for O-2p and Zn-3d orbitals with Ud=0.98 Ry and
Up=1.1Ry and in this case we obtained the band gap of ZnO ( wurtzite
structure) 3.03 eV , which is very close to the
With LDA+U you can do almost anything by choosing some parameters (try negative
U,)
and thus, if you know the experiment, you can play around and vary U of some
atoms and states
until you get the desired result (you could probably also use a larger U on Zn
and a smaller
one on O and get the
Just to be more specific:
yes, the exact DFT potential would not give the correct gap. However,
this statement applies for the case of orbital-independent potentials
(like MBJLDA), while LDA+U is an orbital-dependent potential.
On Wed, 16 May 2012, Peter Blaha wrote:
With LDA+U you can do
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