[Wien] Component of spin polarization

[Peter Blaha]

Use (l,s)index = 0 0


On 03/02/2018 02:48 PM, Md. Fhokrul Islam wrote:
> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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