plot amplitude and phase in k space of envelope function and transition matrix elements

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WEIW
Posts: 34
Joined: Fri Nov 24, 2017 9:48 am

plot amplitude and phase in k space of envelope function and transition matrix elements

Post by WEIW » Tue Mar 28, 2023 10:48 am

Dear developers,
I want to plot amplitude and phase in k space of envelope function and interband optical transition matrix elements, as attached below.
How can I achieve it using yambopy?
Best,
Liu
You do not have the required permissions to view the files attached to this post.
Dr. LIU Hongling
School of Physics, Shandong University
Jinan, CHINA

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palful
Posts: 56
Joined: Tue Jan 26, 2016 11:23 am
Location: Modena and Milan

Re: plot amplitude and phase in k space of envelope function and transition matrix elements

Post by palful » Thu Mar 30, 2023 3:08 pm

Dear Liu,

Plotting dipole strengths and envelope functions in modulus is a standard capability of yambopy and it is covered this tutorial.

Plotting the phase is not standard, but you can start using yambopy as a python library to read the envelope function (in the form of A-coefficients) as complex numbers, as explained in the tutorial. Then, you will have to do your own script for the analysis.
Things to be careful about when talking about the phase: you may need to impose a global gauge on the phases and to pay special attention to the treatment of degenerate states.

Cheers,
Fulvio
Dr. Fulvio Paleari
S3-CNR Institute of Nanoscience and MaX Center
Modena, Italy

WEIW
Posts: 34
Joined: Fri Nov 24, 2017 9:48 am

Re: plot amplitude and phase in k space of envelope function and transition matrix elements

Post by WEIW » Tue Apr 11, 2023 8:39 am

Dear Fulvio,

Thanks for your suggestions! I have written a script by using yambopy as a python library. The script extracts the real part and imaginary part of dipole transition matrix elements, but I don't impose a global gauge on the phase in the whole process. Which step I should impose a gauge? Could you please give me some advices?

And, the figure for amplitude and phase of dipole transition matrix element is attached, but it seems not correct :( .

Best,
Liu
You do not have the required permissions to view the files attached to this post.
Dr. LIU Hongling
School of Physics, Shandong University
Jinan, CHINA

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