Electronic structure and bulk properties of MB₆ and MB₁₂ borides
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...
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| Дата: | 2008 |
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| Автори: | , , , , , , , , |
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| Мова: | English |
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Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2008
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| Назва видання: | Физика низких температур |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | 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. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| id |
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irk-123456789-1178792017-05-28T03:02:46Z Electronic structure and bulk properties of MB₆ and MB₁₂ borides 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. Электpонные свойства металлов и сплавов 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. 2008 Article 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. 0132-6414 PACS: 62.20.D–;71.15.Nc;71.20.Lp http://dspace.nbuv.gov.ua/handle/123456789/117879 en Физика низких температур Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| topic |
Электpонные свойства металлов и сплавов Электpонные свойства металлов и сплавов |
| spellingShingle |
Электpонные свойства металлов и сплавов Электpонные свойства металлов и сплавов 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. Electronic structure and bulk properties of MB₆ and MB₁₂ borides Физика низких температур |
| description |
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. |
| format |
Article |
| author |
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. |
| author_facet |
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. |
| author_sort |
Grechnev, G.E. |
| title |
Electronic structure and bulk properties of MB₆ and MB₁₂ borides |
| title_short |
Electronic structure and bulk properties of MB₆ and MB₁₂ borides |
| title_full |
Electronic structure and bulk properties of MB₆ and MB₁₂ borides |
| title_fullStr |
Electronic structure and bulk properties of MB₆ and MB₁₂ borides |
| title_full_unstemmed |
Electronic structure and bulk properties of MB₆ and MB₁₂ borides |
| title_sort |
electronic structure and bulk properties of mb₆ and mb₁₂ borides |
| publisher |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| publishDate |
2008 |
| topic_facet |
Электpонные свойства металлов и сплавов |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/117879 |
| citation_txt |
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. |
| series |
Физика низких температур |
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