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

Platonenko, A.; Pankratov, V.; Kotomin, E.A.; Dauletbekova, A.; Popov, A.I.

Авторы: Platonenko Alexander, Pankratov Vladimir, Kotomin Eugene A., Dauletbekova Alma, Popov Anatoli I.
Журнал: Crystals
Том: 14
Номер: 2
Год издания: 2024
Издательство: MDPI
Местоположение издательства: Basel, Switzerland
Первая страница: 161
Последняя страница: 161
DOI: 10.3390/cryst14020161
Аннотация: 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 Crystalcomputer code. The exciton energy in alkali halides is sufficient to create lattice defects, such as F–H Frenkel defect pairs, resulting in a relatively high concentration of single defects and their complexes. Here, we consider eight defects: the electronic F+- and F-centers (bromine vacancy without and with trapped electrons) and their dimers; hole H-center (neutral bromine atom forming the dumbbell ion with a regular Br− ion.); V𝐾-center (Br−2 molecular ion consisting of a hole and two regular ions); and two complex Br−3 defects, combinations of several simple defects. The local geometry and the charge- and spin-density distributions of all defects are analyzed. Every defect shows its characteristic features in Raman spectra, and their comparison with available experimental data is discussed.Keywords: alkali halides; KBr; interstitial defects; F-type centers; hole centers; electronic structure; vibrational properties; Raman spectroscopy
Добавил в систему: Попов (Popov) Анатолий (Anatoli) Иванович

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

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