Calculating charged defects using CRYSTAL

Calculating charged defects using CRYSTAL

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.

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Veröffentlicht in:Journal of physics. Conference series 2010-07, Vol.242 (1), p.012004
Hauptverfasser: Bailey, Christine L, Liborio, Leandro, Mallia, Giuseppe, Tomić, Stanko, Harrison, Nicholas M
Format: Artikel
Sprache:eng
Schlagworte:
Chalcopyrite
Crystal defects
Mathematical analysis
Physics
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Zusammenfassung: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.
ISSN:1742-6596
1742-6588
1742-6596
DOI:10.1088/1742-6596/242/1/012004