Simulation of CaF2 in the superionic state: comparison of an empirical and realistic potential
The conductivity and heat capacity of CaF2 in the superionic phase are calculated by computer simulation using an ab initio interaction model which includes polarization effects. The results are compared with those obtained in Gillan's classic study of CaF2, where an empirical effective pair po...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2004
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