Stoner exchange (or parameter or exchange integral)
and (magnetic) exchange splitting are two different things.
It seems you did not check the band structures or tried to see what happens when
you are just shifting arbitrarily the density of states.
I strongly suggest that you first read and
Thanks Dr Gergard or the full explanation
I want to deterine the exchange splitting which allows me to determine the
Stoner parameter value I
If we take the example of Fe, in the paramagnetic state the number of up
and the dn electrons equal both 4 and the DOS bands for up and Dn spins
are
Actually it is not clear what you want to do, and for what purpose !
... and answer to "Is correct ?" : NO, the exchange splitting is not the energy
difference between two maxima of the density of states.
Check the band structure of Fe
you see that there are in the majority case three bands
Hello again
I still waiting for a practical way to determine the exchange splitting or
the example of iron Fe and which files are necessary to do that
Bet regards
On Fri, 24 Apr 2020 at 16:42, Abderrahmane Reggad
wrote:
> Hello again
> I have adopted another procedure as follows:
>
> I have
Hello again
I have adopted another procedure as follows:
I have extracted the energy values corresping to the maximum values of DOS
in the up and down spin from the files case.dos1evup and case.dos1evdn and
I have found the following values:
E (max DOS up = 2.40) = - 0.95185 eV
E (maxDOS dn =
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
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
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
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
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
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
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