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Ab initio calculations of pure and Co+2 - doped MgF2 crystals

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dc.contributor.author Usseinov, A.B.
dc.contributor.author Gryaznov, D.
dc.contributor.author Popov, A.I.
dc.contributor.author Kotomin, E.A.
dc.contributor.author Seitov, D.
dc.contributor.author Abuova, F.
dc.contributor.author Nekrasov, K.A.
dc.contributor.author Akilbekov, A.T.
dc.date.accessioned 2023-09-21T06:34:05Z
dc.date.available 2023-09-21T06:34:05Z
dc.date.issued 2020
dc.identifier.issn 0168-583X
dc.identifier.uri http://rep.enu.kz/handle/enu/7520
dc.description.abstract Ab 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. ru
dc.language.iso en ru
dc.publisher Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms ru
dc.relation.ispartofseries Volume 470;Pages 10 - 14
dc.subject Ab initio ru
dc.subject Cobalt dopant ru
dc.subject Fluoride ru
dc.subject MgF2 ru
dc.title Ab initio calculations of pure and Co+2 - doped MgF2 crystals ru
dc.type Article ru


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