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

[Matteo Cococcioni]

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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