电邮这篇文章 Diffusion of a Self-Trapped Hole in a Barium Fluoride Crystal
- 作者: Chuklina N.G.1,2, Mysovsky A.S.1,2
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隶属关系:
- Vinogradov Institute of Geochemistry, Siberian Branch, Russian Academy of Sciences
- Irkutsk National Research Technical University
- 期: 卷 83, 编号 3 (2019)
- 页面: 261-264
- 栏目: Article
- URL: https://journals.rcsi.science/1062-8738/article/view/187309
- DOI: https://doi.org/10.3103/S1062873819030055
- ID: 187309
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详细
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.
作者简介
N. Chuklina
Vinogradov Institute of Geochemistry, Siberian Branch, Russian Academy of Sciences; Irkutsk National Research Technical University
编辑信件的主要联系方式.
Email: nchuklinan@gmail.com
俄罗斯联邦, 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
俄罗斯联邦, Irkutsk, 664033; Irkutsk, 664074
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