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

[Abderrahmane Reggad]

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>
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
> >
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>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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>


-- 
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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