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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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    Near-zero thermal expansion and high ultraviolet transparency in a borate crystal of Zn4B6O13 / X. X. Jiang [et al.] // Adv. Mater. - 2016. - Vol. 28, Is. 36. - P. 7936-7940, DOI 10.1002/adma.201601816. - Cited References:38. - The authors acknowledge Zhuohong Yin for useful discussion and Dr. Siyang Luo for the help in crystal fabrication. This work was supported by the Special Foundation of the Director of Technical Institute of Physics and Chemistry (TIPC), the National Scientific Foundations of China (Grant 11474292 and 51401224), and China "863" project (No. 2015AA034203). . - ISSN 0935-9648. - ISSN 1521-4095
   Перевод заглавия: Нулевое тепловое расширение и высокая ультрафиолетовая прозрачность в борате Zn4B6O13

РУБ Chemistry, Multidisciplinary + Chemistry, Physical + Nanoscience
Рубрики:
ZN4O(BO2)6
   TETRAHEDRA
   BEHAVIOR
   RANGE
Аннотация: Intrinsic isotropic near-zero thermal expansion is discovered in borate crystal Zn4B6O13 with high transparency in the ultraviolet region. First-principles calculations demonstrate that the very low thermal expansion originates mainly from the invariability of the solid [B24O48] truncated octahedra that are fixed by the [Zn4O13] clusters in the ZBO structure.

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Держатели документа:
Chinese Acad Sci, Tech Inst Phys & Chem, Key Lab Funct Crystals & Laser Technol, Ctr Crystal R&D, Beijing 100190, Peoples R China.
Univ Chinese Acad Sci, Beijing 100049, Peoples R China.
RAS, Lab Crystal Phys, Kirensky Inst Phys, SB, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
Chinese Acad Sci, Tech Inst Phys & Chem, Key Lab Cryogen, Beijing 100190, Peoples R China.
Chinese Acad Sci, Fujian Inst Res Struct Matter, Fuzhou 350002, Fujian, Peoples R China.
Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China.
Univ Sci & Technol Beijing, Dept Phys Chem, Beijing 100083, Peoples R China.

Доп.точки доступа:
Jiang, Xingxing; Molokeev, M. S.; Молокеев, Максим Сергеевич; Gong, Pifu; Yang, Y.i.; Wang, Wei; Wang, Shuaihua; Wu, Shaofan; Wang, Yingxia; Huang, Rongjin; Li, Laifeng; Wu, Yicheng; Xing, Xianran; Lin, Zheshuai; Special Foundation of the Director of Technical Institute of Physics and Chemistry (TIPC); National Scientific Foundations of China [11474292, 51401224]; China "863" project [2015AA034203]
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