[Pw_forum] [Fwd: paramagnetic structure]

[Subhradip Ghosh]

Thanks Davide. Therefore, looks like there is no simple way to simulate PM
phase with espresso. My question originated from the fact that in KKR
based calculations people do simulate the PM phase by the so called
'disordered local moment' model. I wanted to know if something similar has
been done within espresso.

Regards,

Subhradip



> Subhradip Ghosh wrote:
>> Dear Davide,
>>
>> All I wanted to know is the following thing: How does espresso capture
>> the
>> randomness in local moments in paramagnetic phase?
>
> Ah, that's a different story! that's the right question!
>
> All calculations are zero temperature and they are like a snapshot of the
> system, with all spin frozen.
>
> At any finite T there will be spin excitation (magnons). In the past
> Baroni and Gebauer computed the magnon dispersion in a metal. The role
> of temperature is to destroy the magnetic order (FM and AFM) and
> above a transition temperature (T_Curie for FM and T_Neel for AFM) the
> system will behave as a paramagnet.
> This is not straightforward to do with a single ground state calculation.
>
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************************************************************************
              Dr. Subhradip Ghosh
              Assistant Professor
              Department of Physics
            Indian Institute of Technology
               Guwahati,Assam-781039
                    India
               E-mail:subhra at iitg.ernet.in
               Phone: +91 361 2582717(O)
                      +91 361 2584717(R)
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