Dear all,

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.
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?

Regarding the impurity bands themselves, in the case of partially filled 
impurity bands, what is the correct energy value to report regarding the 
impurity band: the difference from the valence band maximum to the beginning of 
the entire impurity band or the difference from the valence band maximum to the 
minimum energy level of the unfilled region of the impurity band? 

Thank you for your help.

Best regards,
Marcelo
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