laurarnichols / defectCrossSections

This software package takes input from VASP DFT calculations and calculates the capture cross section for a defect in a bulk semiconductor.
https://laurarnichols.github.io/defectCrossSectionsDocs/
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Defect Cross Sections

This code currently calculates the transition rate for the capture cross section of defects in semiconductors. For details on the code and running calculations, see the documentation.

Note: The README files in the subdirectories should be fully up-to-date, but the documentaion website is not completely updated/populated. I am running out of time to graduate and there is currently no one lined up to work on this project after me. I hope whoever finds this code will have enough information to get use out of it. If you have questions, please feel free to connect with me on LinkedIn (link on profile), and I will do my best to help you.