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-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Peter Blaha <pbl...@theochem.tuwien.ac.at>
*Sent:* Wednesday, February 28, 2018 4:26 PM
*To:* wien@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
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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