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

[Wasim Raja Mondal]

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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