[Wien] Spin-polarized DOS for dopants in non-magnetic materials

[Lyudmila Dobysheva]

18.01.2019 12:33, Marcelo Barbosa :
> I’m calculating the DOS for dopants in semiconductors to get the corresponding impurity bands.
> I’m dealing with non-magnetic materials and non-magnetic dopants, so I would assume that no spin-polarization was needed.
> However, in some cases when substituting an atom for a dopant with different valence number, the DOS reveals an impurity band with different contributions from spin-up and spin-down due to the extra/missing electron. Also, the energy difference from the valence band maximum to the impurity band changes from a non spin-polarized calculation to a spin-polarized calculation.

An example: Cu and oxygen are nonmagnetic, but some Cu oxide is magnetic 
(AFM). So, your case is not surprising for me.

> My question then is: should I consider the spin-polarized results every time the spin-up and spin-down contributions are different? Or is there any good argument to choose the non spin-polarized calculation instead?

IMHO, you should use the spin-polarized results. Though, this depends on 
what you are doing...

Best wishes
Lyudmila Dobysheva
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