[Wien] elast for magnetic material + curie temp

[Xavier Rocquefelte]

About the Néel temperature, I know two main strategies: 
- If you know an analytical formula which relates TN with J values (J: magnetic exchange parameters of your system) then you can estimate TN from DFT calculations. It will require the calculation of all the J's values of your system. Such a calculation of TN is possible for simple systems for which the analytical equation is known (one-dimensional Heisenberg magnetic system). 
- In a more general case, you need to include the temperature fluctuation effects on your magnetic system.  To do this, you must go beyond DFT. For instance, doing Monte-Carlo calculations using DFT paramaters will allow you to estimate TN. 
Cheers
Xavier

Lyudmila Dobysheva <lyuka17 at mail.ru> a écrit :

> 20.08.2015 07:28, Murugan Sundareswari ?????:
>> Is it possible to calculate curie temperature with our code.
> I am not in the know of Curie temperature
>
>> we are calculating the elastic constants at ambient condition for the
>> above mentioned ferromagnetic materials....and still i have the doubt of
>> using the structure file of magnetic or non-magnetic to do so?....
>
> Making a calculational model that correctly simulate concrete samples 
> and their experimental data is the most important thing, it cannot be 
> done without knowing all tiny details of the task, and it takes, 
> imho, 80 % of time to work out it. After this, one can quickly 
> calculate properties, this is a routine work.
> So, nobody can answer you. We can only give you some small hints, for 
> example:
>> On Tue, Aug 18, 2015 at 1:32 PM, Fecher, Gerhard <fecher at uni-mainz.de wrote:
>> Depends, do you like to calculate for above or below the Curie temperature ?
>
> Best wishes
>   Lyudmila Dobysheva
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