Electronic structure and bulk properties of MB₆ and MB₁₂ borides

• Published in: Физика низких температур
• Date: 2008
• Main Authors: Grechnev, G.E., Baranovskiy, A.E., Fil, V.D., Ignatova, T.V., Kolobov, I.G., Logosha, A.V., Shitsevalova, N.Yu., Filippov, V.B., Eriksson, O.
• Format: Article
• Language: English
• Published: Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України 2008
• Subjects: Электpонные свойства металлов и сплавов
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/117879
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: 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.

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.