Dear Sir,
I want to compare the electronic structure of a metal (which
is one of the precursor before a chemical reaction is initiated) and a
semiconductor (which is one of the product after a chemical reaction is
completed). I am sending the two DOS of Sn among which one is simulated
with GGA (which gives a metal) and another is simulated with mbj (gives a
semiconductor). Now, Sn is a metal & hence should we conclude mbj is not
appropriate for Sn? Also is it right to compare two DOS among which one is
obtained with mbj & another is obtained with plain GGA?
Due to space limitation I am sending the DOS of Sn obtained with mbj & with
GGA through two successive mails.
with regards,
On Thu, Mar 26, 2020, 13:01 Peter Blaha
wrote:
> Nobody can answer this in a general way. It depends specifically on the
> materials, and what kind of analysis you want to do.
>
> Am 26.03.2020 um 06:31 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> > I have simulated dos of a semiconductor
> > with mbj and dos of a metal with GGA. Now my query is whether the two
> > dos's can be analyzed together or I have to simulate the two dos's with
> > either mbj or GGA & then analyze them together.
> >
> > Looking forward to your reply in this regard.
> >
> > Thanks in advance.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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>
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>
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