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Estimation of the charge state of Th implanted in SiO2in the different atomic environment

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dc.contributor.authorKurelchuk, U. N.
dc.contributor.authorBorisyuk, P. V.
dc.contributor.authorNikolaev, A. V.
dc.contributor.authorTkalya, E. V.
dc.contributor.authorКурельчук, Ульяна Николаевна
dc.contributor.authorБорисюк, Петр Викторович
dc.contributor.authorНиколаев, Александр Васильевич
dc.contributor.authorТкаля, Евгений Викторович
dc.date.accessioned2024-11-27T12:33:34Z
dc.date.available2024-11-27T12:33:34Z
dc.date.issued2020
dc.description.abstract© Published under licence by IOP Publishing Ltd.In this work the investigation of the charge states of thorium implanted in SiO2 is in different atomic environments and at different concentrations is presented.. Th was considered as interstitial and substitutional impurity in model cells of 6, 48 and 96 atoms. The estimations of the Bader effective charges of Th was derived from the electronic charge density n(r) calculated in DFT full relativistic PAW pseudopotential approximation. The change in the electron density of thorium due to the environment in the cells was estimated in comparison with the free atomic state.
dc.identifier.citationEstimation of the charge state of Th implanted in SiO2in the different atomic environment / Kurelchuk, U.N. [et al.] // Journal of Physics: Conference Series. - 2020. - 1686. - № 1. - 10.1088/1742-6596/1686/1/012064
dc.identifier.doi10.1088/1742-6596/1686/1/012064
dc.identifier.urihttps://www.doi.org/10.1088/1742-6596/1686/1/012064
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85097976300&origin=resultslist
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/22800
dc.relation.ispartofJournal of Physics: Conference Series
dc.titleEstimation of the charge state of Th implanted in SiO2in the different atomic environment
dc.typeConference Paper
dspace.entity.typePublication
oaire.citation.issue1
oaire.citation.volume1686
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