[Wien] How to determine the exchange splitting in metals ?

[Abderrahmane Reggad]

 Thanks Gerhard for the explanation but I couldn't apply the inforation to
get the exchange splitting neither from the DOS nor from the band structure

Now i have some questions about my idea using the DOS picture and I want
from both of you to answer me

- is it possible from the files case.outputtup and case.outputtdn to get
the energies corresponding to the integrated DOS values for spin up (5.1 e)
and spin down (2.9 e) ? in the case o iron Fe
- Is it possible to determine the exchange splitting as follows: dE = E
(5.1 e) - E (2.9 e) in abslute value

On Fri, 24 Apr 2020 at 14:52, Abderrahmane Reggad <abde.reggad at gmail.com>
wrote:

> Thanks Gerhard for the explanation but I couldn't apply the inforation to
> get the exchange splitting neither from the DOS nor from the band structure
>
> Now i have some questions about my idea using the DOS picture and I want
> from both of you to answer me
>
> - is it possible from the files case.outputtup and case.outputtdn to get
> the energies corresponding to the integrated DOS values for spin up (5.1 e)
> and spin down (2.9 e) ? in the case o iron Fe
> - Is it possible to determine the exchange splitting as follows: dE = E
> (5.1 e) - E (2.9 e) in abslute value
>
> I have joinded the case.outputt files or the paraagnetic and ferromagnetic
> state of iron Fe
>
> Best regards
>
>
>
> On Fri, 24 Apr 2020 at 12:26, Fecher, Gerhard <fecher at uni-mainz.de> wrote:
>
>> maybe use irrep to see how much the bands at the Gamma point are splitted
>> between up and down
>> (single k-point no shift of BZ before calculating lapw1 -up, -dn; but be
>> carefull which states at Gamma you compare)
>> Note the splitting depends on k, what you easily see from the bands,
>> therfore a comparison of the bands mmight not be very helpful.
>>
>> the mean or state resolved splittings may also be calculated by the
>> difference in the band energies for up and down states, that is
>>  integral n(E)up * E dE   -   integral n(E)down * E dE
>> where the integrals run over all occupied states of the valence bands, or
>> you use only particular states, e.g. all d pr eg, or t2g only.
>> (Note the sum is the overall band energy, that you may compare to that of
>> the paramagnetic state, if you wish to do for whatever reason)
>>
>> 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
>> Abderrahmane Reggad [abde.reggad at gmail.com]
>> Gesendet: Freitag, 24. April 2020 11:30
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] How to determine the exchange splitting in metals ?
>>
>> Thanks Pr Plaha for the explanation
>>
>> Now how to determine it through the band structure
>>
>> Best regards
>>
>> On Fri, 24 Apr 2020 at 09:14, Peter Blaha <pblaha at theochem.tuwien.ac.at
>> <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>> I would do this with the band structure (because this could be
>> k-dependent), but DOS is also fine.
>>
>> Just shift up and dn DOS in energy until they overlap as much as
>> possible. This shift is your exchange splitting.
>>
>> Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad:
>> > Hello wien2k users
>> >
>> > I have calculated the DOS of the paramagnetic and ferromagnetic of 3d
>> > transition metals Ni , Fe and I want to determine the exchange splitting
>> > between the paramagnetic and ferromagnetic states.
>> >
>> > How to do that ?
>> >
>> > Best regards
>> >
>> > --
>> > Dr. Abderrahmane Reggad
>> > Engineering Physics Laboratory
>> > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
>> > Algeria
>> > Tel: +213(0)561861963 - Algeria
>> >
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> >
>>
>> --
>> Peter Blaha
>> Inst.Materials Chemistry
>> TU Vienna
>> Getreidemarkt 9
>> A-1060 Vienna
>> Austria
>> +43-1-5880115671
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>> --
>> Dr. Abderrahmane Reggad
>> Engineering Physics Laboratory
>> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
>> Algeria
>> Tel: +213(0)561861963 - Algeria
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
> --
> Dr. Abderrahmane Reggad
> Engineering Physics Laboratory
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
> Algeria
> Tel: +213(0)561861963 - Algeria
>


-- 
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
Algeria
Tel: +213(0)561861963 - Algeria
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