[Wien] The Rashba-effect calculations

[Peter Blaha]

For instance: Phys. Rev. B65, 033407 (2002)

Make sure your slab is very thick (I used eg. 21 layers) and has a large vacuum,
otherwise you get a substantial artificial splitting of degenerate states
(without SO) due to a bonding-antibonding interaction of the two surfaces.

Always compare the calculation with and without SO and eventually correct for
the remaining small "wrong splitting".

Oleg Artamonov schrieb:
> Dear Wien2k users,
> 
> I am going to use the Wirn2k for calculation of the Rashba effect (spin 
> splitting of the valence band on the surface of the crystal) in nonmagnetic 
> crystals. I know examples only of the application the FLEUR-project to this 
> kind of calculations.
> Is there somebody who has an experience or applied the Wien2k for that 
> problem?
> I am interested especially in calculation of the spin density asymmetry for 
> the specified points in the BZ in the specified energy range.
> Thanks in advance,
>                                     Oleg Artamonov.
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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