[Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

[Xavier Rocquefelte]

Just one comment about this paper. They compare total energies obtained 
from mBJLDA.

However, mBJ is not self-consistent with respect to the total energy. 
mBJ is a semilocal potential.

Thus Tables I and II contain errors.

Best wishes

Xavier

Le 13/05/2020 à 05:59, Wasim Raja Mondal a écrit :
> Dear All,
>             Sorry for my email. MBJ works for this material also.
> Please see the reference if anybody interested: PHYSICAL REVIEW B 86, 
> 075149 (2012)
>
> Thanks
> Wasim
>
> On Tue, May 12, 2020 at 2:02 AM Xavier Rocquefelte 
> <xavier.rocquefelte at univ-rennes1.fr 
> <mailto:xavier.rocquefelte at univ-rennes1.fr>> wrote:
>
>     Dear Wasim,
>
>     In VO2, vanadium is 4+ and thus we expect one electron in V(3d)
>     states, thus a gap based on d-d transitions.
>
>     MBJ alone is not expected to open the gap. You will need to put a
>     Hubbard term at least.
>
>     I recommend you to read the following article which deals with
>     DFT+DMFT and M1 phase of VO2.
>
>
>               Phys. Rev. Lett. *117*, 056402 (2016)
>
>     Best regards
>
>     Xavier
>
>     Le 12/05/2020 à 03:09, Wasim Raja Mondal a écrit :
>>     Dear Experts,
>>                          I am doing some calculations for VO2 M1
>>     phase. To get the correct band gap value, I applied MBJ. But, I
>>     am getting zero gap. To get the gap, I increased the c value.
>>     with such large c value, there is no sign of convergence of my
>>     calculation.
>>
>>     I appreciate if experts have any comments and suggestions.
>>
>>     Regards
>>     Wasim
>>
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