How can I calculate the spin exchange interaction parameters

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MamonovaMV
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How can I calculate the spin exchange interaction parameters

#1 Post by MamonovaMV » Fri Sep 11, 2015 1:44 pm

How can I calculate the spin exchange interaction parameters J for any magnetic material in VASP?

szvasp
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Re: How can I calculate the spin exchange interaction parame

#2 Post by szvasp » Mon Sep 14, 2015 11:26 am

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

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