I ran VASP relax calculations for Fe in the interstitial position of MgO for different charge states of Fe from 0 to +3. The magnetic moment seems to increase from 2BM to 5BM in steps of 1 as each electron is removed but it not quite consistent with the number of unpaired electrons. Is it possible that a system with a lesser number of unpaired electrons can have a higher magnetic moment?
Dear Vishal,
after my opinion the charge state is connected with the energy state. The energy state is not symmetrically connected with the spin state (alternating spin up and spin down). If I remember right, first one spin state and than the other are occupied. This is the risen, that Fe has magnetism. Otherwise a symmetric element (here 26) would not be paramagnetic.
With Regard
R. Mitdank
On my knowledge i think yes because magnetic moment is difference of spin up-spin down states. you can simply use this for a specific state or for whole structure.
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