The simples way is to yse Heisenberg model. If you have system with well localized magnetic moments, the bcc iron is one of them, it will works pretty good. You can calculate total energy of ferromangnetically (FM) ordered state and anitferromagnetically (AFM) one. Depending on type of AFM the difference of these two energies gives you effective exchange parameter J_0. in mean field approximation the Curie temperature T_c=2/3 J_0. Or more complicate - you can map set of exchange parameters to set of energies for differently magnetically ordered states and obtain T_C from this Heisenberg hamiltonian. As I understand all other approaches wiil need modifications of the code.
Best, German Samolyuk Oak Ridge National Lab USA On Thu, Nov 18, 2010 at 8:26 AM, Padmaja Patnaik < padmaja_patnaik at yahoo.co.uk> wrote: > Hi > > How can we calculate Curie temperature using quantum espresso? If anybody > can explain, it can be very helpful for me. > > Regards > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101118/d0d152e8/attachment-0001.htm
