Electronic structure and bulk properties of MB6 and MB12 borides

Электpонные свойства металлов и сплавов

Автор(и)

  • G.E. Grechnev B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine 47 Lenin Ave., Kharkov 61103, Ukraine
  • A.E. Baranovskiy B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine 47 Lenin Ave., Kharkov 61103, Ukraine
  • V.D. Fil B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine 47 Lenin Ave., Kharkov 61103, Ukraine
  • T.V. Ignatova B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine 47 Lenin Ave., Kharkov 61103, Ukraine
  • I.G. Kolobov B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine 47 Lenin Ave., Kharkov 61103, Ukraine
  • A.V. Logosha B. Verkin Institute for Low Temperature Physics and Engineering of the National Academy of Sciences of Ukraine 47 Lenin Ave., Kharkov 61103, Ukraine
  • N.Yu. Shitsevalova Institute for Problems of Materials Science of the National Academy of Sciences of Ukraine 3 Krzhyzhanovsky Str., Kiev 03680, Ukraine
  • V.B. Filippov Institute for Problems of Materials Science of the National Academy of Sciences of Ukraine 3 Krzhyzhanovsky Str., Kiev 03680, Ukraine
  • Olle Eriksson Department of Physics, University of Uppsala, Box 530, SE-751 21 Uppsala, Sweden

DOI:

https://doi.org/10.1063/1.3009588

Ключові слова:

rare-earth compounds, borides, bulk properties, electronic structure.

Анотація

Ab initio band structure calculations have been carried out for higher boridesMB6 and MB12. 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.

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Опубліковано

2008-10-02

Як цитувати

(1)
Grechnev, G.; Baranovskiy, A.; Fil, V.; Ignatova, T.; Kolobov, I.; Logosha, A.; Shitsevalova, N.; Filippov, V.; Eriksson, O. Electronic Structure and Bulk Properties of MB6 and MB12 Borides: Электpонные свойства металлов и сплавов. Fiz. Nizk. Temp. 2008, 34, 1167-1176.

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