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Ab Initio Study of BaF2 Crystals Doped with La3+ and Lu3+ Ions at Low Pressure (up to 5 GPa)

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Bulletin of the Russian Academy of Sciences: Physics Aims and scope

Abstract

We presented the results of ab initio calculations of inorganic scintillators BaF2:La3+ and BaF2:Lu3+ under pressure up to 5 GPa. The calculations were carried out in the framework of the density functional theory using Vienna Ab-Initio Simulation Package code. We evaluated the band gap and core valence band of BaF2 crystals activated by La3+ and Lu3+ ions, and we considered the possibility of using the materials as scintillators.

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Funding

The presented study was supported by a state task, project no. 0284-2021-0004.

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Authors and Affiliations

  1. Vinogradov Institute of Geochemistry, Siberian Branch, Russian Academy of Sciences, 664033, Irkutsk, Russia

    A. S. Myasnikova & A. I. Bogdanov

  2. Irkutsk National Research Technical University, 664074, Irkutsk, Russia

    A. I. Bogdanov

Authors
  1. A. S. Myasnikova
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  2. A. I. Bogdanov
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Correspondence to A. S. Myasnikova.

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Myasnikova, A.S., Bogdanov, A.I. Ab Initio Study of BaF2 Crystals Doped with La3+ and Lu3+ Ions at Low Pressure (up to 5 GPa). Bull. Russ. Acad. Sci. Phys. 87 (Suppl 1), S111–S115 (2023). https://doi.org/10.1134/S1062873823704488

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  • DOI: https://doi.org/10.1134/S1062873823704488

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