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To my knowledge the evaluation of the Curie temperature could not be
a direct output of a DFT calculation. <br>
In literature, you could find equation allowing to estimate Tc based
on a preliminary estimation of the exchange parameters J(ij). <br>
These exchange parameters must be calculated based on a mapping
analysis, which consists to consider different magnetic orderings
(ground state and excited magnetic states). <br>
<br>
In conclusion to estimate Tc you need to do more than one
calculation and you have to define your own strategy to estimate the
J parameters. Thus it appears critical to have an output in a DFT
code providing Tc, to my point of view. <br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
Xavier Rocquefelte<br>
Institut des Matériaux Jean Rouxel<br>
CNRS-Université de Nantes, France<br>
<a class="moz-txt-link-freetext" href="http://www.cnrs-imn.fr/ICAMM_2012/index.html">http://www.cnrs-imn.fr/ICAMM_2012/index.html</a><br>
<br>
<br>
<br>
On 01/25/2012 03:29 AM, shameem banu wrote:
<blockquote
cite="mid:1327458592.73795.YahooMailClassic@web95509.mail.in.yahoo.com"
type="cite">
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<td style="font: inherit;" valign="top">Dear Wien2k users,
<div><br>
</div>
<div>Can we calculate the Curie temperature using Wien2k?
If so how? Please this may be explained.</div>
<div><br>
</div>
<div>For Cr, I can not find case.inst in the wien2k manual
and I request that this may be sent so that I can
compare with the one I got.Few more examples may also
kindly be sent.</div>
<div><br>
</div>
<div>Thank you.</div>
<div><br>
</div>
<div>Dr.I.B.Shameem Banu </div>
<div>Professor, Dept of Physics</div>
<div>B.S.A. Crescent engg college</div>
<div>India.</div>
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