[Wien] The Rashba-effect calculations

[Peter Blaha]

I'm not sure about this, but expect that you would need to to

spin-polarized setup
break all symmetry (have a "full k-mesh" and in particular NO inversion 
symmetry

I'd expect than you could see that kx and -kx vectors have different spins.

In "regular" calculations, WIEN2k always averages over all equivalent 
k-points. Eventually the qtl-program (wait for the new release) may also 
give you the desired info if you do not symmetrize.

> 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.
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> -- 
>>
>>                                       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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> 
> 
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