Dear Niraj
Usually it can be realized by fitting a tight binding model from a scarlar
relativestic band structure and add the SOC in the TB model to recalculate the
band structure. Detail of the later step can be found in the 'elementary
electronic structure' by Harrison. But this method is without SCF.
Someone told me that one can change the value of light`s speed to change the
SOC. I am not sure if it works in QE.
Best wishes.
Pang Rui.
-----原始邮件-----
发件人:"Niraj Aryal" <[email protected]>
发送时间:2017-01-22 04:04:19 (星期日)
收件人: [email protected]
抄送:
主题: [Pw_forum] Tuning Spin Orbit Coupling parameter
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
--
Pang Rui, Lectureer
School of physics and engneering
Zhengzhou University
China
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
