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. http://iopscience.iop.org/article/10.1088/1742-6596/242/1/012004/pdf
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.