[Wien] How to calculate magnetism?

[Rocquefelte]

Dear GuoHua Zhong,

I think that your question is more general and does not simply concern 
Wien2k.
In fact, it seems that you would like to know if there is possibilities 
to extract magnetic information on the basis of band structure periodic 
calculations.
Of course such study is possible and many articles are devoted to the 
determination of the magnetic properties related to a material, based on 
total energy comparison ...
To be more explicit, if you plan to estimate the ability of your system 
to exhibit long-range magnetic order (AFM, FM, ferrimagnetic, colinear 
or non-colinear ...) one solution is to estimate the magnetic exchange 
interactions of the compound (J values). Such estimation can be done 
based on a mapping analysis (based on an Heisenberg Hamiltonian for 
instance), i.e. by energy difference between different magnetic order.

As an example, if your system is based on two J values (let say J1 and 
J2), you will need 2 magnetic phases (at least) to extract these 2 
exchange interaction parameters.

Regards

Xavier Rocquefelte





??? a écrit :
> Dear all users,
>      I have some questions about magnetism calculation in WIEN2k. Would
> you please help me ?
>      How to distinguish the paramagnetism (PM), ferromagnetism (FM) and
> antiferromagnetism (AFM) of materials, besides the comparing the
> their total energies?
>      If the calculated result shows that the system have magnetic moment,
> must the material be FM? Do the material have the possibility of PM ?
>      Could we conclude the conclusion of PM for some materials by the
> calculation with WIEN2k?
>      Thanks for any help!
>
>
>
>