Calculating charged defects using CRYSTAL
2010
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.
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
10
References
3
Citations
NaN
KQI