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

[Xavier Rocquefelte]

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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