[Wien] metal or semiconductor
Wien2k User
wien2k.user at gmail.com
Thu Aug 8 11:56:31 CEST 2019
we have not 4f-Nb states in DOS
Le jeu. 8 août 2019 à 11:53, Laurence Marks <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
>
> 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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>>> > >
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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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>>> > WWW:
>>> >
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>>> >
>>> >
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>>> >
>>> >
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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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>>>
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>>>
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>>>
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