Calculating Charged Defects using CRYSTAL

Published in Journal of Physics: Conference Series, 2010

Recommended citation: C. Bailey, L. Liborio, G. Mallia, S. Tomic and N. Harrison. Journal of Physics: Conference Series, 242, 012004, 2010.

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We presented and discussed a methodology for the calculation of charged defects using the CRYSTAL program. Two example calculations are used to illustrate the methodology: He+ ions in a vacuum and two intrinsic charged defects, Cu vacancies and Ga substitution for Cu, in the chalcopyrite CuGaS2.