[Wien] Reg: How to find the Stoner parameter in stoner criteria?

[Peram sreenivasa reddy]

Dear Gavin Abo Sir,

Thank you very much for your replay.

I will go through it and get back to you.

Thank you.


On Wed, Apr 2, 2014 at 5:17 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> Maybe, you will find the following references helpful.
>
> As far as I know, Wien2k still does not output the Stoner parameter [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
> ac.at/msg04711.html].
>
> There are at least two different methods to calculate the Stoner parameter
> [http://theory.mse.cornell.edu/Magnetism.pdf (slide 9)].
>
> 1) For the first method, the Stoner parameter is estimated from the
> equation
>
> I = delta_ex/m
>
> where delta_ex is the exchange splitting and m is the total magnetic
> moment per atom [Dissertation titled "Theory of Adsorption, Diffusion and
> Spinpolarization of Mn on Si(001) and Si(111) Substrates" at
> http://www.diss.fu-berlin.de/diss/servlets/MCRFileNodeServlet/FUDISS_
> derivate_000000002402/ (Chapter 3, page 43)].
>
> 2)  For the second method, fixed spin moment (FSM) calculations are
> performed [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.
> ac.at/msg04699.html].
>
> The obtained E versus m data is fitted to a polynomial equation to extract
> I [http://dx.doi.org/10.1103/PhysRevB.74.014416 (page 3),
> http://www.wien2k.at/reg_user/mailing_list/wien-digest.
> archive/summary_2002_II (search keyword "stoner" for the post by Mazin)].
>
>
> On 4/1/2014 8:39 AM, Peram sreenivasa reddy wrote:
>
>> Dear WIEN2k,
>>
>> Stoner criteria is IN(EF)>/= 1.
>>
>> In this N(EF) is density of states value at the Fermi level and I is the
>> Stoner parameter.
>>
>> I want to know how to calculate this Stoner parameter from first
>> principles calculations.
>>
>> Thank you in advance.
>>
>
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