Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide

Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide

The vibrational and electronic properties of several basic radiation defects in potassium bromide are computed at the quantum mechanical level using a periodic supercell approach based on hybrid functionals, an all-electron Gaussian-type basis set, and the <span style="font-variant: small-ca...

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Bibliographic Details
Main Authors: Alexander Platonenko, Vladimir Pankratov, Eugene A. Kotomin, Alma Dauletbekova, Anatoli I. Popov
Format: Article
Language:English
Published: MDPI AG 2024-02-01
Series:Crystals
Subjects:
alkali halides
KBr
interstitial defects
F-type centers
hole centers
electronic structure
Online Access:https://www.mdpi.com/2073-4352/14/2/161

Internet

https://www.mdpi.com/2073-4352/14/2/161

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