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Electronic structure and bulk properties of MB₆ and MB₁₂ borides

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dc.contributor.author Grechnev, G.E.
dc.contributor.author Baranovskiy, A.E.
dc.contributor.author Fil, V.D.
dc.contributor.author Ignatova, T.V.
dc.contributor.author Kolobov, I.G.
dc.contributor.author Logosha, A.V.
dc.contributor.author Shitsevalova, N.Yu.
dc.contributor.author Filippov, V.B.
dc.contributor.author Eriksson, O.
dc.date.accessioned 2017-05-27T10:48:20Z
dc.date.available 2017-05-27T10:48:20Z
dc.date.issued 2008
dc.identifier.citation Electronic structure and bulk properties of MB₆ and MB₁₂ borides / G.E. Grechnev, A.E. Baranovskiy, V.D. Fil, T.V. Ignatova, I.G. Kolobov, A.V. Logosha,N.Yu. Shitsevalova, V.B. Filippov, O. Eriksson // Физика низких температур. — 2008. — Т. 34, № 11. — С. 1167-1176. — Бібліогр.: 46 назв. — англ. uk_UA
dc.identifier.issn 0132-6414
dc.identifier.other PACS: 62.20.D–;71.15.Nc;71.20.Lp
dc.identifier.uri http://dspace.nbuv.gov.ua/handle/123456789/117879
dc.description.abstract Ab initio band structure calculations have been carried out for higher boridesMB6 andMB12. High precision measurements of the elastic constants were performed for ZrB₁₂, HoB₁₂, ErB₁₂, TmB₁₂, LuB₁₂, YB₆ and LaB₆ compounds at low temperatures. The bulk properties of the borides have been analyzed on the basis of the calculated equations of states and balanced crystal orbital overlap populations. Our calculations indicate that hexaborides with divalent metals, CaB₆, SrB₆, BaB₆, and YbB₆, are semiconductors with small energy gaps. The metallic MB6 hexaborides with trivalent M atoms are found to possess larger bulk moduli values. For dodecaborides bulk moduli are found to be higher for MB₁₂ with increased filling of the conduction band (ZrB₁₂, HfB₁₂, UB₁₂), comparatively to M³+B₁₂ compounds. The total energy calculations for different magnetic configurations in YbB₁₂ point to a possibility of antiferromagnetic coupling between Yb³⁺ ions. uk_UA
dc.description.sponsorship We are grateful to P.A. Alekseev, K. Flachbart, A.G. Grechnev, K. Siemensmeyer, N.E. Sluchanko, I.V. Svechkarev, and O.J. ogal for fruitful scientific discussions. This work has been supported by the Swedish Research Council (VR) and the Foundation for Strategic Research (SSF), by INTAS project 03-51-3036, and by the Russian–Ukrainian RFBR-NASU project 8-2008. uk_UA
dc.language.iso en uk_UA
dc.publisher Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України uk_UA
dc.relation.ispartof Физика низких температур
dc.subject Электpонные свойства металлов и сплавов uk_UA
dc.title Electronic structure and bulk properties of MB₆ and MB₁₂ borides uk_UA
dc.type Article uk_UA
dc.status published earlier uk_UA


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