I want to see the effect of transverse electric field on band structure of heterostructure. However I am unable to reproduce the reported results using tefield, dipfield, emaxpos, parameters. Please help me to get the desired results. If possible, please share the input files
I already answered this question two times, here in ResearchGate. Kindly browse previous questions and answers before asking.
Hi, I did something related in this article Article Electrically tunable band gap in strained h-BN/silicene van ...
In short, you must add a saw-like potential to simulate an electric field and dipole correction is also required. For this, in &CONTROL one must add the flags:
tefield = .true.
dipfield = .true.
Next step, I recommend you to set the system at the middle of the periodic unit cell in the z direction. i.e., if c=10A, then your atoms lay down at z ~ 5A.
Finally in &SYSTEM, something like that should be ok:
edir = 3
eamp = ##Amplitude of the electric field, in ***Hartree*** ##
emaxpos = 0.9
eopreg = 0.2
let me know if you need something
Thanku so much for the suggestion sir, Douglas Vargas . Please share your input files, if possible. Also, please tell me that how we can separate the individual contribution of monolayers constituting the heterostructure in calculation of band structure of hetrostructures using quantum espresso.
Links below might be useful:
answers to questions about the electric field application.
http://www.democritos.it/pipermail/pw_forum/2009-December/015430.html
https://www.mail-archive.com/pw_forum%40pwscf.org/msg27249.html
https://www.mail-archive.com/pw_forum%40pwscf.org/msg08237.html
Hi Jaspreet Singh , you can get more information about the individual contribution performing PDOS calculation in your system. Or you can following the tutorial provided by Christoph Wolf in his blog to perform a fat-band, as I did. If I am not mistaken, the tutorial link is https://christoph-wolf.at/2018/07/24/from-fatbands-to-wannier-functions-of-silver/
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