[Wien] Band gap not matching with materials project data
shamik chakrabarti
shamik15041981 at gmail.com
Wed Jun 7 17:31:07 CEST 2023
Thank you Sir
On Wed, 7 Jun 2023, 21:00 Peter Blaha, <peter.blaha at tuwien.ac.at> wrote:
> Looks ok.
>
>
> Am 07.06.2023 um 14:41 schrieb shamik chakrabarti:
>
> Dear Prof. Blaha,
>
> I am sending a cif file of diatomic N2 herewith
> this email. Kindly suggest to me if it is right.
>
> with regards,
>
> On Wed, 7 Jun 2023 at 17:43, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:
>
>> You have to simulate a N2 molecule.
>>
>> Choose a box of about 205 bohr and put 2 N atoms at +/-z, such that
>> their distance is about the experimental distance.
>>
>> Use identical RMT and RKMAX values when you simulate N2, C5N and
>> graphite.
>>
>>
>>
>> Am 6/7/23 um 13:24 schrieb shamik chakrabarti:
>> > I think I need to simulate the energy of diatomic nitrogen..but how to
>> > do it?
>> >
>> > On Wed, 7 Jun 2023 at 16:17, shamik chakrabarti
>> > <shamik15041981 at gmail.com <mailto:shamik15041981 at gmail.com>> wrote:
>> >
>> > Dear Prof. Blaha,
>> >
>> > I want to simulate the formation energy of C5N
>> > (nitrogen doped monolayer graphene) with respect to the phase
>> > separation between C6 & N. Which struct file of nitrogen then we
>> > should choose?
>> >
>> > with regards,
>> >
>> > On Wed, 7 Jun 2023 at 16:00, Peter Blaha <peter.blaha at tuwien.ac.at
>> > <mailto:peter.blaha at tuwien.ac.at>> wrote:
>> >
>> > Besides what Fabien answered:
>> >
>> > The magnetic moment is fortunately 6 uB, not 0.6. Each N
>> > atom contributes obviously 3 electrons.
>> >
>> > If I interpret the website correctly, these are r2scan data, not
>> > PBE anymore ???
>> >
>> >
>> > Anyway, N in hcp close packed structure ???
>> >
>> > In databases you can do everything ....
>> >
>> > Am 07.06.2023 um 11:08 schrieb shamik chakrabarti:
>> >> Dear Wien2k users,
>> >>
>> >> I have tried to optimize the crystal
>> >> structure of Alpha-N2 by using data from "
>> >>
>> https://materialsproject.org/materials/mp-12103/#electronic_Structure <
>> https://materialsproject.org/materials/mp-12103/#electronic_Structure>"
>> >> However, after optimization (or even with the unoptimized
>> >> cell) we are getting vast different electronic band gap.
>> >> The structure on
>> >> "
>> https://materialsproject.org/materials/mp-12103/#electronic_Structure <
>> https://materialsproject.org/materials/mp-12103/#electronic_Structure>"
>> tells band gap as *0.96 eV* while our optimized structure ( or even with
>> the unoptimized structure) is giving the band gap as *~ 10.553 eV*. However
>> the magnetic moment is coming the same (~0.6 muB) for both the cases. I am
>> attaching the optimized struct file herewith this mail.
>> >>
>> >> Looking forward to your response in this regards.
>> >>
>> >> 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: +43-158801165300
>> > Email:peter.blaha at tuwien.ac.at <mailto:
>> peter.blaha at tuwien.ac.at>
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>> >
>> >
>> >
>> > --
>> > Dr. Shamik Chakrabarti
>> > Research Fellow
>> > Department of Physics
>> > Indian Institute of Technology Patna
>> > Bihta-801103
>> > Patna
>> > Bihar, India
>> >
>> >
>> >
>> > --
>> > Dr. Shamik Chakrabarti
>> > Research Fellow
>> > Department of Physics
>> > Indian Institute of Technology Patna
>> > Bihta-801103
>> > Patna
>> > Bihar, India
>> >
>> > _______________________________________________
>> > Wien mailing list
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>>
>> --
>> Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 Email: peter.blaha at tuwien.ac.at
>> WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
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>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> _______________________________________________
> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> --
> -----------------------------------------------------------------------
> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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