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полный	информационный	краткий

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    The mechanism of the area negative thermal expansion in KBe2BO3F2 family crystals: A first-principles study / X. Jiang [et al.] // J. Appl. Phys. - 2016. - Vol. 119, Is. 5. - Ст. 055901, DOI 10.1063/1.4941266. - 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). . - ISSN 0021-8979
   Перевод заглавия: Механизм отрицательного теплового расширения площади в семействе кристаллов KBe2BO3F2: первопринципный расчет

РУБ Physics, Applied
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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Держатели документа:
Center for Crystal Research and Development, Key Lab of Functional Crystals and Laser Technology of Chinese Academy of Sciences, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing, China
University of Chinese Academy of Sciences, Beijing, China
Laboratory of Crystal Physics, Kirensky Institute of Physics, SB RAS, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, Russian Federation
School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan, China
Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, China

Доп.точки доступа:
Jiang, X.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Li, W.; Wu, S.; Lin, Z.; Wu, Y.; Chen, C.
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