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How can I calculate the spin exchange interaction parameters

Posted: Fri Sep 11, 2015 1:44 pm
by MamonovaMV
How can I calculate the spin exchange interaction parameters J for any magnetic material in VASP?

Re: How can I calculate the spin exchange interaction parame

Posted: Mon Sep 14, 2015 11:26 am
by szvasp
Calculate the total energy of your system in various types of spin ordering (one Ferro and some possible Antiferro ordering), and then, fit these energies to Heisenberg Hamiltonian (${\hat{\mit H}} = -\sum\nolimits_{i<j} J_{ij}S_{i}S_{j}$) to get $ J_{ij}$ of pairs of interactions.
To define different spin configurations you should use MAGMOM-tag in your INCAR file. You might (depend on you system) also need to make supercell out of you initial structure to define Antiferromagnetic ordering.
I hope this can help.

Cheers,
Salman