[Wien] Stoner paprameter

[georg at chem.au.dk]

You have actually asked exactly the same question once before.

 Georg

In the archives:



Igor Mazin <mazin at dave.nrl.navy.mil>
submitted the following contribution:
====

The only way is to make fixed-spin-moment calculations and then fit them
with the stoner formula,
Delta E=(M2/4)(1/N-I), where N is the nonmagnetic DOS per spin,
M is the fixed spin moment. I found that for small M's, M \lessim 0.1,
the Energy calculated by WIEN2k is noisy (as opposed to my earlier 
experience with WIEN-97,
but I have not done systematic tests), so I either use the field,
that is, EF_up-EF_dn, which is the derivative of E, namely
(M/2)(1/N-I), or use Andersen's extended Stoner formula (see Krasko,
Phys. Rev. B, around 1985, and refs therein), which allows
to use M's up to 1 uB.

Good luck,
Igor

P.S. Note I always speak about the TOTAL Stoner factor, which for compounds
is defined as (I_A N_A2+I_B N_B2+...)/N2

At 13:25 7/23/2002 +0800, you wrote:

>====
>music at theory.issp.ac.cn
>submitted the following contribution:
>====
>
>
>Dear wien users,
>    I want to calculate stoner parameter in wien2k program ?
>    How can I do it ?
>    Could anyone help me ?  many thanks !!!!!
>
>
>--
>
>
>
>
>
>sincerely yours
>
>Ying.X
>
>
>

Quoting music at theory.issp.ac.cn:

> Dear wien users,
>   I want to get the  Stoner parameter I(N_EF),
>   how can I calculate I(E_F)? 
>   It should  be calculated self-consistently or can 
>    be obtained by estimating from the density of states?
>    Could anyone help me?
>    Thanks in advance!
> 
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> 


Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423880