Hi, I'm new in the magnetic calculation. During simulation of Doped (single atom) bulk structure (Zinc-Blende) with and without spin polarized, i found band and other properties are different, Why is this so? Also help me to which atom (dopant or hosts atom) i will assign spin for spin calculation?
Adding even a single spin "activates" some components in system's Hamiltonian which makes results differ. It is also a side effect of system lattice periodicity (crystal lattice), so your "single spin" is in reality replicated infinitely many times in every lattice dimension (and interacts somehow with own images).
It would be a surprise if there would be no differences.
In non-spin calculations you neglect a feature of your system which becomes important especially when you have magnetic field.
If you mean by "spin-polarization" the inclusion of local spin density approximation in DFT calculations, it is natural to have different results since, as Marek said, the Hamiltonian is different.
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