The data for "Beryllium as a Superior Dopant for Heavy p-Type Doping in Boron Arsenide"

# The data for "Beryllium as a Superior Dopant for Heavy p-Type Doping in Boron Arsenide" ``` Authors: Jing Huang, and Jun Kang DOI: 10.5281/zenodo.16994698 Date: 2025-08-29 ``` This repository contains main input and output files for calculations related to Boron Arsenide and associated defects, as referenced in the main text. Below is a detailed description of each file or directory. ## Files and Directories - **`XXX.vasp`** The optimized structures for BAs with or without an impurity. - **`INCAR.XXX`** VASP input files for: - `opt-hse`: Structural optimization calculations. - `scf-hse`: Self-consistent calculations. - `phonon`: Phonon spectrum calculations. - `ML_train`: On-the-fly machine training. - `ML_run`: Machine training MD. - **`XXX.input`** Contains input files for phonopy (phonon), ShengBTE (BTE thermal conductivity and specific heat), petot and escan (defect energy level calculations). - **`DATA.zip`** All data (almost) for this work, all plotting data in the manuscript and the supporting material. ## Contact If you have any questions or need further clarification, please feel free to reach out: **Email**: [[e-mail]](mailto:[e-mail])