DFT calculation of the stability and mobility of noble gas atoms in silicon
作者： A. Charaf Eddin , G. Lucas , M.F. Beaufort , L. Pizzagalli
DOI: 10.1016/J.COMMATSCI.2008.07.014
关键词:
摘要: We have investigated the stability and migration of single noble gas atoms (He, Ne, Ar, Kr) in bulk silicon, by performing first-principles calculations. Our results indicate that all interstitials were found to be preferentially located a tetrahedral site. Other possible sites been studied too, like hexagonal one which becomes unstable for large such as Ar Kr. Using nudged elastic band technique, we determined minimum energy path, associated energies. are discussed compared other works.
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