[Pw_forum] Does anyone know the Hubbard U parameter of InN ?

[陳 少華]

Dear Matteo and ohters,

Thanks for your suggestion.

I had calculated the bandstructure of InN by LDA .But
there is no band gap show up.Someone told me the LDA+U
method could open the gap.That is why I ask this
question.

Best Regards
max
--- Matteo Cococcioni <matteo at umn.edu> 說：

> 
> Dear Max,
> 
> yes, it's quite "unusual" to use LDA+U on atoms like
> In and N. Usually 
> LDA+U is used with elements having open d or f
> shells.
> 
> Anyway this is still possible. To do that you have
> to add some 
> information in the code regarding the species you
> want to apply the 
> LDA+U to.
> In particular you have to modify tabd.f90 and enter
> the number of 
> electrons initially located on the "Hubbard"
> electronic states and 
> set_hubbard_l.f90 to tell the code which l channel
> of the 
> pseudopotential is going to be treated as Hubbard.
> For example Fe has 6 
> electrons on the d shell; so I will write that
> hubbard_l = 2 (d states) 
> and initial occupation is 6.
> 
> To compute U you can apply the procedure introduced
> in PRB 71 35105 (2005).
> 
> Hope this helps.
> 
> Matteo
> 
> 
> Stefano Baroni wrote:
> > For God's sake, why would you ever want to use
> LDA+U for InN?
> > S.
> >
> > On Apr 10, 2007, at 8:18 PM, 陳 少華 wrote:
> >
> >> Dear members,
> >>
> >> I am trying to calculate InN by LDA+U
> >> method(example25).
> >> Does anyone know the Hubbard U parameter of InN ?
> >> Thanks.
> >>
> >> max
> >>
> >>
> >>
> >>
> >>      
>
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> 
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> > ---
> > Stefano Baroni - SISSA   &   DEMOCRITOS National
> Simulation Center - 
> > Trieste
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> >
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>
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