Enviar artigo por via de e-mail Diffusion of a Self-Trapped Hole in a Barium Fluoride Crystal
- Autores: Chuklina N.G.1,2, Mysovsky A.S.1,2
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Afiliações:
- Vinogradov Institute of Geochemistry, Siberian Branch, Russian Academy of Sciences
- Irkutsk National Research Technical University
- Edição: Volume 83, Nº 3 (2019)
- Páginas: 261-264
- Seção: Article
- URL: https://journals.rcsi.science/1062-8738/article/view/187309
- DOI: https://doi.org/10.3103/S1062873819030055
- ID: 187309
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Resumo
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.
Sobre autores
N. Chuklina
Vinogradov Institute of Geochemistry, Siberian Branch, Russian Academy of Sciences; Irkutsk National Research Technical University
Autor responsável pela correspondência
Email: nchuklinan@gmail.com
Rússia, Irkutsk, 664033; Irkutsk, 664074
A. Mysovsky
Vinogradov Institute of Geochemistry, Siberian Branch, Russian Academy of Sciences; Irkutsk National Research Technical University
Email: nchuklinan@gmail.com
Rússia, Irkutsk, 664033; Irkutsk, 664074
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