[Wien] metal or semiconductor
Laurence Marks
laurence.marks at gmail.com
Thu Aug 8 11:53:23 CEST 2019
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
On Thu, Aug 8, 2019, 17:42 Wien2k User <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> 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
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>> --
>> --------------------------------------------------------------------------
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