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

[Tran, Fabien]

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



_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org<http://icamm2019.sciencesconf.org>  : Registration opening soon, see you there!

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org  : Registration opening soon, see you there!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200513/9ad42b16/attachment.html>