[Wien] Component of spin polarization

[Md. Fhokrul Islam]

Hi Prof. Blaha,

When I run x lapwdm -up -so with r-index =1 and (l,s)index = 2 in case.indmc file, it calculates only the projection of spin component along the quantization direction in case.scfdmup file. I guess I have to use WIENncm if I want all three components of the spin as mentioned by Gavin.

My problem is to calculate the effect of in-plane potential gradient of a surface (caused by, say, impurity) on the surface spin polarization. According to Rashba effect surface spins are locked to the momentum and are in-plane to the surface. But if there is a in-plane potential gradient, it creates a non-zero component of spin polarization perpendicular to the surface (PRL 102, 096805 (2009)) and this is the component I am trying to calculate. It doesn't require any magnetic impurity so I am not sure if WIENncm is going to solve this problem.


Thanks,
Fhokrul

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Wednesday, February 28, 2018 4:26 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Component of spin polarization

run:

x lapwdm -up -so   and check the case.scfdmup file.

On 02/28/2018 11:50 AM, Md. Fhokrul Islam wrote:
> Hi Prof Blaha and Wien2k users,
>
> I am interested in calculating expectation values of different
> components of spin operator for a given quantization direction for a
> surface calculation. More specifically, if I set quantization along some
> in-plane direction, say along x-axis (in case.inso file), how can I
> obtain the expectation value of out-of-plane component <Sz> from Wien2k
> calculations? Is it saved in some output file?
>
>
> Thanks,
> Fhokrul
>
>
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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