[Pw_forum] About spin orbit calculation

[Gabriele Sclauzero]

Dear Robert,

    The most important references are:

A. Dal Corso and A. Mosca Conte, 
Spin-orbit coupling with ultrasoft pseudopotentials: application to Au and Pt, 
Phys. Rev. B 71, 115106 (2005)

A. Dal Corso, 
Projector augmented-wave method with spin-orbit coupling: applications to simple solids and zincblende-type semiconductors, 
Phys. Rev. B 86, 085135 (2012)

and references therein. I think it is neither exact nor “pertubational”. Its main approximations are related to the “pseudization” of the atomic wave functions, as in the scalar relativistic case, plus the neglect of the “small component” in the Dirac equation, plus other details that I don’t know exactly.

Hope this helps,

Gabriele


> Dear Users
> I would like to know how the spin orbit interaction is calculated by 
> pw.x. Is the calculation exact or approximate by perturbations ?.
> 
> If you know some reference please said me where I might search.
> 
> Thank you for you attention.
> Robert M. Guzman A.
> Instituto Balseiro.
> 
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Dr. Gabriele Sclauzero
Materials Theory (D_MATL)
ETH Zurich, HIT G 43.2
Wolfgang-Pauli-Str. 27
8093 Zürich, Switzerland

Phone +41 44 633 94 10
Fax +41 44 633 14 59
gabriele.sclauzero at mat.ethz.ch
www.theory.mat.ethz.ch/people/postdocs/gsclauze