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

[Wasim Raja Mondal]

Thank you Xavier for your comment. I will take a more close look.

On Wed, May 13, 2020 at 1:47 AM Xavier Rocquefelte <
xavier.rocquefelte at univ-rennes1.fr> wrote:

> 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> 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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