[Wien] The Rashba-effect calculations

[Oleg Artamonov]

Dear Peter Blaha,

Thank you for the reference.
I would like to calculate the spin density difference (spinup - spindn) as a 
function of kx wave vector for the specified energy range (equal to the 
experimentally the energy resolution). How is it possible to do that and to 
get information about the spin projection in the splitted energy bands?

Thanks in advance,
                                    Oleg Artamonov.


> 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
> --------------------------------------------------------------------------
> 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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