[Wien] About spin-resolved optical analysis

[Laurence Marks]

A minor question: if spin-up & dn are the same (runsp_c) is it also
necessary to add (double) the spin-resolved?

On Thu, Apr 30, 2026 at 9:06 AM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

> 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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-- 
Emeritus Professor Laurence Marks (Laurie)
Northwestern University
Webpage <http://www.numis.northwestern.edu> and Google Scholar link
<http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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