[Pw_forum] Tuning Spin Orbit Coupling parameter

[Niraj Aryal]

Dear QE experts,

I am curious to study how the material properties vary as a function of
spin orbit coupling  (SOC) strength.

The motivation behind this is many e.g. I want to see numerically how the
strength of SOC changes the band topology in topological insulators like
Bi2Se3 or the possible metallic to insulating (or vice versa) phase change
in materials with big SOC. Though this gives artificial material, this
could possibly give more intuition in materials design.

I know that it is possible and has been done for different purpose at least
in this paper by Wang, Yates, Souzo and Vanderbilt:
https://arxiv.org/pdf/cond-mat/0608257v1.pdf

Can someone guide me on how to tune the SOC? I guess the tuning has to be
done in the pseudopotential file itself, right? Is there some kind of
flag/or parameter I can find in pseudopotential generation code like atomic
to tune SOC?

Are there any other ways?

I would appreciate any response on this problem.


With regards

Niraj Aryal
Graduate Student
Florida State University
Tallahassee, Florida-32304
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