Calculating charged defects using CRYSTAL

Christine L Bailey, Leandro Liborio, Giuseppe Mallia, Stanko Tomić, Nicholas M Harrison
2010 Journal of Physics, Conference Series  
The methodology for the calculation of charged defects using the CRYSTAL program is discussed. 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.
doi:10.1088/1742-6596/242/1/012004 fatcat:zmv62mmkhnau3bycef3mr6mlsm