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

[Fecher, Gerhard]

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