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...
Saved in:
| Published in: | Физика низких температур |
|---|---|
| Date: | 2008 |
| Main Authors: | , , , , , , , , |
| Format: | Article |
| Language: | English |
| Published: |
Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України
2008
|
| Subjects: | |
| Online Access: | https://nasplib.isofts.kiev.ua/handle/123456789/117879 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| 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. |
Institution
Digital Library of Periodicals of National Academy of Sciences of Ukraine| _version_ | 1862744285091201024 |
|---|---|
| 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. |
| 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. |
| collection | DSpace DC |
| container_title | 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.
|
| first_indexed | 2025-12-07T20:34:52Z |
| format | Article |
| fulltext | |
| id | nasplib_isofts_kiev_ua-123456789-117879 |
| institution | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| issn | 0132-6414 |
| language | English |
| last_indexed | 2025-12-07T20:34:52Z |
| publishDate | 2008 |
| publisher | Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України |
| record_format | dspace |
| spelling | 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. 2017-05-27T10:48:20Z 2017-05-27T10:48:20Z 2008 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 https://nasplib.isofts.kiev.ua/handle/123456789/117879 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. 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. en Фізико-технічний інститут низьких температур ім. Б.І. Вєркіна НАН України Физика низких температур Электpонные свойства металлов и сплавов Electronic structure and bulk properties of MB₆ and MB₁₂ borides Article published earlier |
| spellingShingle | 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 |
| title | 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_short | Electronic structure and bulk properties of MB₆ and MB₁₂ borides |
| title_sort | electronic structure and bulk properties of mb₆ and mb₁₂ borides |
| topic | Электpонные свойства металлов и сплавов |
| topic_facet | Электpонные свойства металлов и сплавов |
| url | https://nasplib.isofts.kiev.ua/handle/123456789/117879 |
| work_keys_str_mv | AT grechnevge electronicstructureandbulkpropertiesofmb6andmb12borides AT baranovskiyae electronicstructureandbulkpropertiesofmb6andmb12borides AT filvd electronicstructureandbulkpropertiesofmb6andmb12borides AT ignatovatv electronicstructureandbulkpropertiesofmb6andmb12borides AT kolobovig electronicstructureandbulkpropertiesofmb6andmb12borides AT logoshaav electronicstructureandbulkpropertiesofmb6andmb12borides AT shitsevalovanyu electronicstructureandbulkpropertiesofmb6andmb12borides AT filippovvb electronicstructureandbulkpropertiesofmb6andmb12borides AT erikssono electronicstructureandbulkpropertiesofmb6andmb12borides |