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

[Xavier Rocquefelte]

Thank you Fabien for your comment.

I was not thinking that the energy can be used in mBJ. It remains 
qualitative and not quantitative I imagine, because we cannot optimize 
the geometry with mBJ. Thus these mBJ in the table can be viewed as 
pertubation of the LDA ones, which are not self-consistent. Is it the idea?




Le 13/05/2020 à 08:50, Tran, Fabien a écrit :
>
> Regarding the mBJLDA results in Table I of PRB 86, 075149 (2012), they 
> are incorrect as Xavier wrote. By default, the LDA energy is used with 
> mBJLDA potential. So, these results in Table I correspond to the LDA 
> functional evaluated with the mBJLDA orbitals. In some sense they are 
> interesting since they show that the LDA functional can provide 
> correct trends provided that better orbitals are used.
>
>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of 
> Xavier Rocquefelte <xavier.rocquefelte at univ-rennes1.fr>
> *Sent:* Wednesday, May 13, 2020 7:47 AM
> *To:* wien at zeus.theochem.tuwien.ac.at
> *Subject:* Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase
>
> 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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