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Вид документа : Статья из журнала
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Автор(ы) : Jiang X., Molokeev M. S., Li W., Wu S., Lin Z., Wu Y., Chen C.
Заглавие : The mechanism of the area negative thermal expansion in KBe2BO3F2 family crystals: A first-principles study
Место публикации : J. Appl. Phys.: American Institute of Physics, 2016. - Vol. 119, Is. 5. - Ст.055901. - ISSN 00218979 (ISSN), DOI 10.1063/1.4941266
Примечания : Cited References: 56. - This work was supported by the National Scientific Foundations of China (Grant No. 11474292), the Special Foundation of the Director of Technical Institute of Physics and Chemistry (TIPC), and the Opening Project of the Key Laboratory of Cryogenics in TIPC, Chinese Academy of Sciences, China “863” Project (No. 2015AA034203) and “973” Project (No. 2014CB921301).
Предметные рубрики: PSEUDOPOTENTIALSSTATE
COMPRESSIBILITY
TETRAHEDRA
RANGE
STATE
Аннотация: A very recent study demonstrated that the KBe2BO3F2 (KBBF) family of crystals, including KBBF, RbBe2BO3F2, and CsBe2BO3F2, are the only known borates exhibiting a rarely occurring isotropic area negative thermal expansion (NTE) behavior, over a very large temperature range. In the present work, the NTE mechanism in these crystals is comprehensively investigated using the first-principles calculations. It is revealed that the area NTE behavior mainly originates from the concerted distortion of [BeO3F] tetrahedra in the two-dimensional [Be2BO3F2] framework with respect to temperature, while the [BO3] triangles remain almost rigid. Moreover, the different magnitude of NTE effect in the three crystals is attributed to the interaction difference between the alkali metal atoms (K, Rb, or Cs) and the [Be2BO3F2] layer. © 2016 AIP Publishing LLC.
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