[Wien] metal or semiconductor
Fecher, Gerhard
fecher at uni-mainz.de
Fri Aug 9 13:01:04 CEST 2019
Dear who ever you are,
it seems you do not know what you are doing:
you are talking in one e-mail about Nd (Neodymium) and in another one about Nb (Niobium), so what ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Wien2k User [wien2k.user at gmail.com]
Gesendet: Donnerstag, 8. August 2019 11:56
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] metal or semiconductor
we have not 4f-Nb states in DOS
Le jeu. 8 août 2019 à 11:53, Laurence Marks <laurence.marks at gmail.com<mailto:laurence.marks at gmail.com>> a écrit :
What about the 4f?
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
On Thu, Aug 8, 2019, 17:42 Wien2k User <wien2k.user at gmail.com<mailto:wien2k.user at gmail.com>> wrote:
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<mailto: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>
> <mailto: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>>
> > <mailto: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>
> <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>>
> > <mailto: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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