[QE-users] Including Spin-orbit coupling only in selected atoms

[Lorenzo Sponza]

Dear Users and Developers,

I am studying the electronic structure of a surface covered by a heavy 
metal overlayer. I have reasons to think that the interaction between 
the two elements enhances the spin-orbit splitting of a particular 
surface state. I would like to understand which is the dominating effect 
in such an enhancement : is it mainly due to symmetry changes induced by 
the overlayer or to the spin-orbit carried by the overlayer's atoms?

To this aim, I'm planning to run a simulation with a full-relativistic 
pseudopotential for the substrate element, and a scalar-relativistic one 
for the overlayer atoms. My questions are (1) Is that a safe procedure, 
i.e. does QE handle such a mixed kind of simulation? (2) Is there any 
other delicate aspects I should be aware of when carrying out a 
simulation like this?

Many thanks in advance. Cheers

-- 
Dr. Lorenzo Sponza

Chargé de Recherche au CNRS
Université Paris-Saclay, ONERA, CNRS Laboratoire d'étude des 
microstructures (LEM)
29 Avenue de la division Leclerc, 92322 Châtillon
Tel: +33146734464

ETSF Research Team Leader
European Theoretical Spectroscopy Facility
https://sites.unimi.it/etsf/
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