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dc.contributor.authorUsseinov, A. B.en
dc.contributor.authorGryaznov, D.en
dc.contributor.authorPopov, A. I.en
dc.contributor.authorKotomin, E. A.en
dc.contributor.authorSeitov, D.en
dc.contributor.authorAbuova, F.en
dc.contributor.authorNekrasov, K. A.en
dc.contributor.authorAkilbekov, A. T.en
dc.date.accessioned2021-08-31T14:58:07Z-
dc.date.available2021-08-31T14:58:07Z-
dc.date.issued2020-
dc.identifier.citationAb initio calculations of pure and Co+2-doped MgF2 crystals / A. B. Usseinov, D. Gryaznov, A. I. Popov, et al. — DOI 10.1016/j.nimb.2020.02.038 // Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms. — 2020. — Vol. 470. — P. 10-14.en
dc.identifier.issn0168583X-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Green3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85081131656&doi=10.1016%2fj.nimb.2020.02.038&partnerID=40&md5=e9a607ae0b6bbfbbcbdff8f5195548ae
dc.identifier.otherhttp://dspace.lu.lv/dspace/bitstream/7/52625/1/2020_NIMB_470_10_Usseinov.pdfm
dc.identifier.urihttp://elar.urfu.ru/handle/10995/101553-
dc.description.abstractAb initio calculations of the atomic, electronic and vibrational structure of a pure and Co+2 doped MgF2 crystals were performed and discussed. We demonstrate that Co+2 (3d7) ions substituting for Mg is in the high spin state. In particular, the role of exact non-local exchange is emphasized for a proper reproduction of not only the band gap but also other MgF2 bulk properties. It allows us for reliable estimate of the dopant energy levels position in the band gap, and its comparison with the experimental data. Thus, the present ab initio calculations and experiment data demonstrate that the Co+2 ground state level lies at ≈2 eV above the valence band top. © 2020 Elsevier B.V.en
dc.description.sponsorshipThis research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO 2 /Si for sensory, nano- and optoelectronic applications», as well as by Latvian Research Council project lzp-2018/1-0214.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherElsevier B.V.en
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourceNucl Instrum Methods Phys Res Sect B2
dc.sourceNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atomsen
dc.subjectAB INITIOen
dc.subjectCOBALT DOPANTen
dc.subjectFLUORIDEen
dc.subjectMGF2en
dc.subjectCALCULATIONSen
dc.subjectCELL PROLIFERATIONen
dc.subjectCOBALT COMPOUNDSen
dc.subjectCRYSTAL ATOMIC STRUCTUREen
dc.subjectCRYSTALSen
dc.subjectENERGY GAPen
dc.subjectGROUND STATEen
dc.subjectMAGNESIUM COMPOUNDSen
dc.subjectAB INITIOen
dc.subjectAB INITIO CALCULATIONSen
dc.subjectCOBALT DOPANTSen
dc.subjectDOPANT ENERGY LEVELSen
dc.subjectFLUORIDEen
dc.subjectGROUND STATE LEVELSen
dc.subjectMGF2en
dc.subjectVIBRATIONAL STRUCTURESen
dc.subjectFLUORINE COMPOUNDSen
dc.titleAb initio calculations of pure and Co+2-doped MgF2 crystalsen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.1016/j.nimb.2020.02.038-
dc.identifier.scopus85081131656-
local.contributor.employeeUsseinov, A.B., L.N. Gumilyov, Eurasian National University, Munaitpassov Str. 5, Nur-Sultan, 0100008, Kazakhstan
local.contributor.employeeGryaznov, D., Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV-1063, Latvia
local.contributor.employeePopov, A.I., L.N. Gumilyov, Eurasian National University, Munaitpassov Str. 5, Nur-Sultan, 0100008, Kazakhstan, Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV-1063, Latvia
local.contributor.employeeKotomin, E.A., Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV-1063, Latvia
local.contributor.employeeSeitov, D., Ural Federal University, Yekaterinburg, Russian Federation
local.contributor.employeeAbuova, F., L.N. Gumilyov, Eurasian National University, Munaitpassov Str. 5, Nur-Sultan, 0100008, Kazakhstan
local.contributor.employeeNekrasov, K.A., Ural Federal University, Yekaterinburg, Russian Federation
local.contributor.employeeAkilbekov, A.T., L.N. Gumilyov, Eurasian National University, Munaitpassov Str. 5, Nur-Sultan, 0100008, Kazakhstan
local.description.firstpage10-
local.description.lastpage14-
local.volume470-
dc.identifier.wos000525316700002-
local.contributor.departmentL.N. Gumilyov, Eurasian National University, Munaitpassov Str. 5, Nur-Sultan, 0100008, Kazakhstan
local.contributor.departmentInstitute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV-1063, Latvia
local.contributor.departmentUral Federal University, Yekaterinburg, Russian Federation
local.identifier.pureb6a557e4-69d4-45f9-ba8d-6d5a99cd6ffduuid
local.identifier.pure12422206-
local.identifier.eid2-s2.0-85081131656-
local.identifier.wosWOS:000525316700002-
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