The Effect of In3 + and Ga3 + Ions on the Band Gap of Crystals of Alkaline-Earth Fluorides: A Nonempirical Calculation

The results of nonempirical quantum chemical calculations of CaF 2 , SrF 2 , and BaF 2 crystals that were activated by In 3+ and Ga 3+ ions have been presented. The calculations were performed in the framework of density functional theory using the VASP software complex. The estimation of the width...

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Bibliographic Details
Published in:Optics and spectroscopy 2019-04, Vol.126 (4), p.346-349
Main Authors: Myasnikova, A. S., Bogdanov, A. I.
Format: Article
Language:English
Subjects:
Barium fluorides
Crystal defects
Density functional theory
Energy gap
Fluorides
Gallium
Impurities
Lasers
Mathematical analysis
Optical Devices
Optics
Organic chemistry
Photonics
Physics
Physics and Astronomy
Quantum chemistry
Spectroscopy of Condensed States
Strontium fluorides
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Summary:The results of nonempirical quantum chemical calculations of CaF 2 , SrF 2 , and BaF 2 crystals that were activated by In 3+ and Ga 3+ ions have been presented. The calculations were performed in the framework of density functional theory using the VASP software complex. The estimation of the width of the band gap of defect-free crystals have been carried out by different methods and the influence of impurity ions on the band gap width has been estimated as well as the possibility of getting rid of shallow traps by introducing an impurity of indium or gallium has been investigated.
ISSN:0030-400X
1562-6911
DOI:10.1134/S0030400X19040167