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

Xavier Rocquefelte Wed, 13 May 2020 00:09:19 -0700

Thank you Fabien for your comment.

I was not thinking that the energy can be used in mBJ. It remainsqualitative and not quantitative I imagine, because we cannot optimizethe geometry with mBJ. Thus these mBJ in the table can be viewed aspertubation 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), theyare incorrect as Xavier wrote. By default, the LDA energy is used withmBJLDA potential. So, these results in Table I correspond to the LDAfunctional evaluated with the mBJLDA orbitals. In some sense they areinteresting since they show that the LDA functional can providecorrect trends provided that better orbitals are used.



------------------------------------------------------------------------

*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf ofXavier Rocquefelte <xavier.rocquefe...@univ-rennes1.fr>

*Sent:* Wednesday, May 13, 2020 7:47 AM
*To:* wien@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 energiesobtained 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.rocquefe...@univ-rennes1.fr<mailto:xavier.rocquefe...@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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Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

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