[Wien] mBJ + U

[Pablo de la Mora]

Thank you. This seems to be an interesting issue, I will try it.

El 12/02/12 14:44, Peter Blaha escribió:
> mBJ is too "weak" to act sufficiently on the localized 4f states.
>
> So most likely "mBJ + U" gives the better solution, but probably the U 
> should be smaller than in LDA+U, because mBJ already shifts the 
> f-states a bit.
>
> Why should mBJ + SO not work ?
> Maybe the standard kinetic energy density is ill defined when SO is 
> added, but I'd expect it should still be possible ...
>
> Am 08.02.2012 15:18, schrieb Pablo de la Mora:
>> Dear Wien-users,
>> I have a system with a 4d and a 4f elements.
>> This system is an insulator, so my approach would be to use the mBJ
>> potential.
>>
>> The normal calculation gives a small gap with the 4f peak above but
>> close to the gap.
>> Using the mBJ potential opens the gap considerably but moves the 4f peak
>> into the gap and Ef is on the 4f peak. The calculation does not seem to
>> converge. One could say that the system is an insulator since the the 4f
>> orbitals are quite localized.
>> If I put the mBJ potential plus a Hubbard U then the gap remains the
>> same, but the 4f peak moves down in energy outside the gap.
>> So, what is the correct solution? mBJ or 'mBJ + U'?
>>
>> I have a further problem, I want to add spin-orbit coupling, but it
>> seems to have problems with the mBJ potential.
>>
>> Yours
>>
>> Pablo
>>
>>
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>