Ab initio study of Cu diffusion in α-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 SiO _2 using ab initio computer simulation. The most stable state almost t...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2012-01-01
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| Series: | New Journal of Physics |
| Online Access: | https://doi.org/10.1088/1367-2630/14/11/113029 |