The inter-site exchange coupling parameters Jij are calculated as a function of the inter-site distance in alloys. We know we can find J by total energy difference between FM and AFM , then that energy difference (E(AFM)-E(FM)) is equal to N*J*S*S. So we have to find the exchange coupling between atoms (the nearest distances are between atoms). Now suppose for ferromagnetic and antiferromagnetic configuration between Co and Co at 3.97 Angstrom distance. So for ferromagnetic the energy difference between 2 positive spins and for antiferromagnetic energy difference between 2 different spins. Do we have to assign spin values only for the atoms of Jij? Vasp does self consistent calculations. How to fix the value of magnetic moment of Co atoms since VASP does a self-consistent calculation.
Hello Tapasendra Adhikary, You need to make sure that the absolute values of the magnetic moments are about the same for each configuration. You may be able to do that using NUPDOWN. If that didn't work, I_CONSTRAINED_M might be another option.
Daniel Hashemi : So for calculating exchange interaction for the first nearest neighbour (say Co and Co at 3.97 Angstrom distance) for antiferromagnetic configuration do i only assign spin for these 2 Co atoms at 3.97 Angstrom distance (one spin positive and other spin negative) or i calculate this in mean field where i also assign spins for other Co atoms at different distances?
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