| Autor: |
Chuklina, N. G., Mysovsky, A. S. |
| Zdroj: |
Bulletin of the Russian Academy of Sciences: Physics; Mar2019, Vol. 83 Issue 3, p261-264, 4p |
| Abstrakt: |
We present the results of ab initio molecular dynamics (MD) study of a self-trapped hole (Vk-center) in BaF2 crystals. The calculations are performed using the density functional theory in the DFT + U approximation. The configuration of the Vk-center and its possible mechanisms of diffusion throughout the crystal are determined within MD with temperature linearly increasing from 70 to 600 K. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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