<div dir="ltr"><div><div><div>Dear Gavin Abo Sir,<br><br></div>Thank you very much for your replay.<br><br></div>I will go through it and get back to you.<br><br></div>Thank you.<br><div class="gmail_extra"><br><br><div class="gmail_quote">
On Wed, Apr 2, 2014 at 5:17 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Maybe, you will find the following references helpful.<br>
<br>
As far as I know, Wien2k still does not output the Stoner parameter [<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04711.html" target="_blank">http://www.mail-archive.com/<u></u>wien%40zeus.theochem.tuwien.<u></u>ac.at/msg04711.html</a>].<br>
<br>
There are at least two different methods to calculate the Stoner parameter [<a href="http://theory.mse.cornell.edu/Magnetism.pdf" target="_blank">http://theory.mse.cornell.<u></u>edu/Magnetism.pdf</a> (slide 9)].<br>
<br>
1) For the first method, the Stoner parameter is estimated from the equation<br>
<br>
I = delta_ex/m<br>
<br>
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 <a href="http://www.diss.fu-berlin.de/diss/servlets/MCRFileNodeServlet/FUDISS_derivate_000000002402/" target="_blank">http://www.diss.fu-berlin.de/<u></u>diss/servlets/<u></u>MCRFileNodeServlet/FUDISS_<u></u>derivate_000000002402/</a> (Chapter 3, page 43)].<br>
<br>
2) For the second method, fixed spin moment (FSM) calculations are performed [<a href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04699.html" target="_blank">http://www.mail-archive.com/<u></u>wien%40zeus.theochem.tuwien.<u></u>ac.at/msg04699.html</a>].<br>
<br>
The obtained E versus m data is fitted to a polynomial equation to extract I [<a href="http://dx.doi.org/10.1103/PhysRevB.74.014416" target="_blank">http://dx.doi.org/10.1103/<u></u>PhysRevB.74.014416</a> (page 3), <a href="http://www.wien2k.at/reg_user/mailing_list/wien-digest.archive/summary_2002_II" target="_blank">http://www.wien2k.at/reg_user/<u></u>mailing_list/wien-digest.<u></u>archive/summary_2002_II</a> (search keyword "stoner" for the post by Mazin)].<div class="HOEnZb">
<div class="h5"><br>
<br>
On 4/1/2014 8:39 AM, Peram sreenivasa reddy wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear WIEN2k,<br>
<br>
Stoner criteria is IN(EF)>/= 1.<br>
<br>
In this N(EF) is density of states value at the Fermi level and I is the Stoner parameter.<br>
<br>
I want to know how to calculate this Stoner parameter from first principles calculations.<br>
<br>
Thank you in advance.<br>
</blockquote>
<br></div></div><div class="HOEnZb"><div class="h5">
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