Ab initiostudy of Cu diffusion inα-cristobalite
نویسندگان
چکیده
منابع مشابه
Ab initio study of Cu diffusion in -cristobalite
We have studied the geometries, formation energies, migration barriers and diffusion of a copper interstitial with different charge states with and without an external electric field in the α-cristobalite crystalline form of SiO2 using ab initio computer simulation. The most stable state almost throughout the band gap is charge q = +1. The height of the migration barrier depends slightly on the...
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ژورنال
عنوان ژورنال: New Journal of Physics
سال: 2012
ISSN: 1367-2630
DOI: 10.1088/1367-2630/14/11/113029