[Wien] metal or semiconductor
Wien2k User
wien2k.user at gmail.com
Thu Aug 8 11:41:28 CEST 2019
I'm sorry for the mistake but the element is the Niobium (Nb) with 4d
partially filled states
Le jeu. 8 août 2019 à 07:22, Peter Blaha <pblaha at theochem.tuwien.ac.at> a
écrit :
> Nd does not have 3d valence states.
>
> Am 07.08.2019 um 22:35 schrieb Wien2k User:
> > Dear Prof. Peter BLAHA
> >
> > Thank you for all these explanations
> >
> > for our system, the gap is built by 3d-states of Neodymium only
> >
> > within GGA+U, Fermi level passes through the top of the valence band
> > with the presence of a band overlap between 3d states. But by adding
> > mBJ, the level shifts to the top of the valence band with acreationof a
> > band-gap
> >
> > We have considered thta mBJ is more suitable for our system, but we are
> > still waiting for comments from you
> >
> > Thanks again
> >
> >
> >
> > Le mer. 7 août 2019 à 20:38, Peter Blaha <pblaha at theochem.tuwien.ac.at
> > <mailto:pblaha at theochem.tuwien.ac.at>> a écrit :
> >
> > GGA+U affects only the position of the correlated electrons (3d band
> or
> > 4f, ..), but not of the delocalized states (eg. Ni-4s band in NiO)
> >
> > Therefore you cannot get the correct gap in NiO with GGA+U, because
> the
> > Ni-4s states limit the size of the gap, even when you split the
> d-band
> > by an enormous U.
> >
> > mBJ also affects the Ni-4s states and shift it up, so that the gap is
> > correct.
> >
> > On the other hand, for 4f systems, mBJ can be too "weak" to open a
> gap.
> >
> > Since we do not know your compound, we cannot say anything concrete,
> > but: yes, there is a possibility that GGA+U still gives a metal while
> > mBJ gives a semiconductor.
> >
> >
> >
> > Am 07.08.2019 um 19:39 schrieb Wien2k User:
> > > Dear Prof.Laurence Marks
> > > thank you very much for your reply
> > >
> > > my scientific reasoning is the following;
> > > i noticed that mbj and GGA+U give almost the same band topology
> > except
> > > that mBJ caused a band shift that showed semiconductor behavior,
> > > i think that mBJ is better suited to describe band-gaps than
> > GGA+U, i
> > > think the material is semiconductor
> > >
> > > I still have a confirmation or another explanation
> > >
> > > Le mer. 7 août 2019 à 19:30, Laurence Marks
> > <laurence.marks at gmail.com <mailto:laurence.marks at gmail.com>
> > > <mailto:laurence.marks at gmail.com
> > <mailto:laurence.marks at gmail.com>>> a écrit :
> > >
> > > A good question which nobody can answer for you. These
> > questions are
> > > why we do science.
> > >
> > > _____
> > > Professor Laurence Marks
> > > "Research is to see what everybody else has seen, and to
> > think what
> > > nobody else has thought", Albert Szent-Gyorgi
> > > www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> > <http://www.numis.northwestern.edu>
> > >
> > > On Wed, Aug 7, 2019, 18:22 Wien2k User <wien2k.user at gmail.com
> > <mailto:wien2k.user at gmail.com>
> > > <mailto:wien2k.user at gmail.com
> > <mailto:wien2k.user at gmail.com>>> wrote:
> > >
> > > Dear Wien2k users;
> > >
> > >
> > > after GGA+U+SOC calculation, I found that the studied
> > material
> > > is a metal ( even for a large value of Ueff ) but when I
> > redid
> > > another calculation with mBJ based on GGA+U+SOC
> > > {mbj(GGA+U+SOC)}, I found a semiconductor.
> > >
> > > Which of these two behaviors is the most correct?
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> > --
> >
> --------------------------------------------------------------------------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> > Email: blaha at theochem.tuwien.ac.at
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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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