[Wien] The Rashba-effect calculations

Peter Blaha pblaha at theochem.tuwien.ac.at
Tue Aug 26 08:53:40 CEST 2008


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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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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