[Pw_forum] Tuning Spin Orbit Coupling parameter

[Rui Pang]

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" <debonairniraj at gmail.com>
发送时间:2017-01-22 04:04:19 (星期日)
收件人: pw_forum at pwscf.org
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
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