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

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dc.contributor.author Platonenko, Alexander
dc.contributor.author Pankratov, Vladimir
dc.contributor.author Kotomin, Eugene A.
dc.contributor.author Dauletbekova, Alma
dc.contributor.author Popov, Anatoli I.
dc.date.accessioned 2024-09-12T11:08:48Z
dc.date.available 2024-09-12T11:08:48Z
dc.date.issued 2024
dc.identifier.citation Platonenko, A.; Pankratov, V.; Kotomin, E.A.; Dauletbekova, A.; Popov, A.I. Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide. Crystals 2024, 14, 161. https://doi.org/10.3390/ cryst14020161 ru
dc.identifier.issn 2073-4352
dc.identifier.other doi.org/10.3390/cryst14020161
dc.identifier.uri http://rep.enu.kz/handle/enu/16272
dc.description.abstract 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. ru
dc.language.iso en ru
dc.publisher Crystals ru
dc.relation.ispartofseries Volume 14;Issue 2
dc.subject alkali halides ru
dc.subject KBr ru
dc.subject interstitial defects ru
dc.subject F-type centers ru
dc.subject hole centers ru
dc.subject electronic structure ru
dc.subject vibrational properties ru
dc.subject Raman spectroscopy ru
dc.title Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide ru
dc.type Article ru


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