[Wien] Curie temperature

[Rocquefelte]

To my knowledge the evaluation of the Curie temperature could not be a 
direct output of a DFT calculation.
In literature, you could find equation allowing to estimate Tc based on 
a preliminary estimation of the exchange parameters J(ij).
These exchange parameters must be calculated based on a mapping 
analysis, which consists to consider different magnetic orderings 
(ground state and excited magnetic states).

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.

Best Regards

Xavier

Xavier Rocquefelte
Institut des Matériaux Jean Rouxel
CNRS-Université de Nantes, France
http://www.cnrs-imn.fr/ICAMM_2012/index.html



On 01/25/2012 03:29 AM, shameem banu wrote:
> Dear Wien2k users,
>
> Can we calculate the Curie temperature using Wien2k? If so how? Please 
> this may be explained.
>
> 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.
>
> Thank you.
>
> Dr.I.B.Shameem Banu
> Professor, Dept of Physics
> B.S.A. Crescent engg college
> India.
>
>
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