Framework to analyze properties of radiation-induced defects in semiconductor materials from first principles.
Project description
radDefects
radDefects is a framework to analyze properties of radiation-induced defects in semiconductor materials from first principles using VASP. radDefects extends the analysis tools for single point defects from other codes including pydefect, doped, and pymatgen-analysis-defects to facilitate analysis of radiation-induced defect configurations such as Frenkel pairs and defect clusters.
Installation
Automatic installation is available with pip install raddefects. The files may also be either downloaded manually or using git clone.
Usage
radDefects scripts may currently be called from the command line with Python. More streamlined CLIs will be added.
Acknowledgements
The radDefects code was developed by Alexander Hauck, Dr. Mia Jin, and Dr. Blair Tuttle at The Pennsylvania State University.
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