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Broberg, D., Medasani, B., Zimmermann, N. E. R., Yu, G., Canning, A., Haranczyk, M., Asta, M., and Hautier, G. (2018) PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators. Computer Physics Communications 226, 165-179
Vacancies: Use the formal charge of the species originally located on the vacant site, oxi, to define the charge range: [−oxi,+oxi].
For GaAs, this procedure results in defect charges ranging from −3 to 3 for both VGa and VAs
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