Email this article Diffusion of a Self-Trapped Hole in a Barium Fluoride Crystal
- Authors: Chuklina N.G.1,2, Mysovsky A.S.1,2
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Affiliations:
- Vinogradov Institute of Geochemistry, Siberian Branch, Russian Academy of Sciences
- Irkutsk National Research Technical University
- Issue: Vol 83, No 3 (2019)
- Pages: 261-264
- Section: Article
- URL: https://journal-vniispk.ru/1062-8738/article/view/187309
- DOI: https://doi.org/10.3103/S1062873819030055
- ID: 187309
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Abstract
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.
About the authors
N. G. Chuklina
Vinogradov Institute of Geochemistry, Siberian Branch, Russian Academy of Sciences; Irkutsk National Research Technical University
Author for correspondence.
Email: nchuklinan@gmail.com
Russian Federation, Irkutsk, 664033; Irkutsk, 664074
A. S. Mysovsky
Vinogradov Institute of Geochemistry, Siberian Branch, Russian Academy of Sciences; Irkutsk National Research Technical University
Email: nchuklinan@gmail.com
Russian Federation, Irkutsk, 664033; Irkutsk, 664074
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