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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Bibliographic Details
Published in:Journal of physics. Conference series 2010-07, Vol.242 (1), p.012004
Main Authors: Bailey, Christine L, Liborio, Leandro, Mallia, Giuseppe, Tomić, Stanko, Harrison, Nicholas M
Format: Article
Language:English
Subjects:
Chalcopyrite
Crystal defects
Mathematical analysis
Physics
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Summary: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