[Wien] About spin-resolved optical analysis

[Peter Blaha]

Just to make this clear:

You still get epsilon-2 (imaginary part of epsilon) for spin-up and dn 
separately (eps-2 is related to optical absorption).

However, the Kramers-Kronig transformation is not additive, i.e. in 
order to get epsilon-1 (real part, i.e. refraction index), you need to 
add the spin-up and dn part of eps-2 and then continue with kram.

Thus, any optical quantity which is derived (partly) from eps-1 is not 
spin-dependent, quantities derived only from eps-2 are spin-dependent.

PS: With spin-orbit coupling and spin-polarization, you can also 
calculate the cross terms and off-diagonal terms of the dielectric tensor.


Am 29.04.2026 um 10:07 schrieb evren görkem özdemir:
> Dear Wien2k users,
> 
> How is spin-resolved optical analysis performed on half-metallic materials?
> 
> The results obtained after performing spin-up and spin-down steps 
> individually in optical properties are spin-averaged optical coefficients.
> 
> I would be grateful if you could help me with this.
> 
> Sincerely,
> 
> Evren G. Özdemir
> 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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