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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 SiO 2 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 charge state and varies between 0.11 and 0.18 eV. However, the charge has a strong influence on thedoi:10.1088/1367-2630/14/11/113029 fatcat:kp4gfyzlenckvelkutneanxyse