[Wien] The Rashba-effect calculations

[Oleg Artamonov]

Dear Peter Blaha,

Thanks for the discussion of my problem.
I try to use the bandstructure task to analyze the spin projection in the 
tungsten.
In the "band structure" window I used the x qtl -so -up with QSPLIT=-1 
instead of x lapw2 -band -qtl -up
and got the case.qtlup1 and case.qtltextup files. How can I plot the 
bandstructure? It seems to me,
the x spaghetty -up will use the case.qtlup file instead of the case.qtlup1 
one. Is this correct?

Thanks,
                Oleg Artamonov.


> 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.
>>>>
>>>>
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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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>>
>>
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