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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