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    Exploration on anion ordering, optical properties and electronic structure in K3WO3F3 elpasolite / V. V. Atuchin [et al.] // J. Solid State Chem. - 2012. - Vol. 187. - P. 159-164, DOI 10.1016/j.jssc.2011.12.037. - Cited References: 50. - This study is partly supported by SB RAS Project No. 34. ZSL acknowledges the funding support of No. 91022036, 11174297, 2010CB630701, and 2011CB922204 in China. Authors also wish to thank V. D. Fokina for microcaloric measurements. . - ISSN 0022-4596
   Перевод заглавия: Исследование анионного упорядочения, оптических свойств и электронной структуры в эльпасолите K3WO3F3

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical + Chemical modification + Electronic structure + Optical properties + Potassium + Structure (composition)
Рубрики:
PHASE-TRANSITIONS
   CRYSTAL-GROWTH
   FERROELECTRIC K3WO3F3
   SOLID-STATE
   OXYFLUORIDE
   FLUORIDE
   POLAR
   CS
   (NH4)(3)MOO3F3
   APPROXIMATION
   Anion ordering
   Chemical routes
   Elpasolite
   First-priciples calculation
   Forbidden band
   Low temperatures
   Non-linear optical coefficients
   Nonlinear optical crystal
   Optical transparency
   Oxyfluorotungstate
   Room temperature
Кл.слова (ненормированные):
Oxyfluorotungstate -- Structure -- Nonlinear optical crystals -- Electronic and optical properties -- First-principles calculations
Аннотация: Room-temperature modification of potassium oxyfluorotungstate, G(2)-K3WO3F3, has been prepared by low-temperature chemical route and single crystal growth. Wide optical transparency range of 0.3-9.4 mu m and forbidden band gap E-g=4.32 eV have been obtained for G(2)-K3WO3F3 crystal. Meanwhile, its electronic structure has been calculated with the first-principles calculations. The good agreement between the theorectical and experimental results have been achieved. Furthermore, G(2)-K3WO3F3 is predicted to possess the relatively large nonlinear optical coefficients. (C) 2012 Elsevier Inc. All rights reserved.

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Держатели документа:
[Lin, Z. S.] Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100190, Peoples R China
[Atuchin, V. V.] SB RAS, Lab Opt Mat & Struct, Inst Semicond Phys, Novosibirsk 630090, Russia
[Isaenko, L. I.
Yelisseyev, A. P.
Zhurkov, S. A.] SB RAS, Lab Crystal Growth, Inst Geol & Mineral, Novosibirsk 630090, Russia
[Kesler, V. G.] Russian Acad Sci, Inst Semicond Phys, Lab Phys Principles Integrated Microelect, Novosibirsk 630090, Russia
[Molokeev, M. S.] SB RAS, Lab Crystal Phys, Inst Phys, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Atuchin, V. V.; Isaenko, L. I.; Kesler, V. G.; Lin, Z. S.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Yelisseyev, A. P.; Zhurkov, S. A.
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Synthesis and structural properties of cubic G0-Rb2KMoO3F3 oxyfluoride / V. V. Atuchin [et al.] // Ceram. Int. - 2012. - Vol. 38, Is. 3. - P. 2455-2459, DOI 10.1016/j.ceramint.2011.11.013. - Cited References: 23. - This study was partly supported by RFBR (Grant 09-02-00062) and SB RAS (Grant 34). . - ISSN 0272-8842

РУБ Materials Science, Ceramics
Рубрики:
PHASE-TRANSITIONS
   FERROELECTRIC K3WO3F3
   (NH4)(3)MOO3F3
   TEMPERATURE
   PEROVSKITE
   ELPASOLITE
   CRYSTALS
   BEHAVIOR
   High temperature
   Melt solidification
   Micromorphologies
   Melt solidification
   Microstructure-final
   Oxyfluorides
   Space Groups
   Oxyfluorides
   X ray methods
Кл.слова (ненормированные):
Powders: solid state reaction -- Microstructure-final -- X-ray methods -- Alkali oxides -- Halides
Аннотация: High-temperature G0 polymorph of Rb2KMoO3F3 has been prepared by melt solidification. Micromorphology and chemical properties of the final product were evaluated by scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). The elpasolite-related crystal structure of G0-Rb2KMoO3F3 has been refined by Rietveld method at T = 298 K (space group Fm-3m, a = 8.92446(8) Å, V = 710.76(1) Å3; RB = 3.55%). Ferroelectric G1-Rb2KMoO3F3 polymorph, earlier reported at T˂328 K, is not found at T = 298 K.

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Держатели документа:
[Atuchin, V. V.] SB RAS, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090 90, Russia
[Gavrilova, T. A.] SB RAS, Inst Semicond Phys, Lab Nanolithog & Nanodiagnost, Novosibirsk 630090 90, Russia
[Isaenko, L. I.
Zhurkov, S. A.] SB RAS, Inst Geol & Mineral, Lab Crystal Growth, Novosibirsk 530090 90, Russia
[Kesler, V. G.] SB RAS, Inst Semicond Phys, Lab Phys Principles Integrated Microelect, Novosibirsk 630090 90, Russia
[Molokeev, M. S.] SB RAS, Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036 36, Russia

Доп.точки доступа:
Atuchin, V. V.; Gavrilova, T. A.; Isaenko, L. I.; Kesler, V. G.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Zhurkov, S. A.
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    Pseudo-proper ferroelectric phase transitions in oxyfluoride K3WO3F3 / M. P. Ivliev [и др.] // Phase Transit. - 2014. - Vol. 87, Is. 6. - P. 592-602, DOI 10.1080/01411594.2013.878026. - Cited References: 14. - This study was supported by the of the President of the Russian Federation for the Support of Leading Scientific Schools [Grant NSh-924.2014.2]. . - ISSN 0141-1594. - ISSN 1029-0338
   Перевод заглавия: "Псевдособственный" сегнетоэлектрический фазовый переход в оксифториде K3WO3F3
Рубрики:
TRANSFORMATIONS
   (NH4)(3)MOO3F3
   (NH4)(3)WO3F3
   CS
Кл.слова (ненормированные):
phase transition -- statistical mechanics -- order-disorder -- ferroelectric -- TRANSFORMATIONS -- (NH4)(3)MOO3F3 -- (NH4)(3)WO3F3 -- CS
Аннотация: Based on the structural data on the phases of cryolite (ordered perovskite) K3WO3F3, we develop a statistical model, which allows to describe the sequence of phase transitions observed in this compound using a unified approach. According to the model, the crystal possesses two structural subsystems: the K cations located in the octahedral positions and the WO3F3 octahedra in positions alternating with K cations. In the symmetric (cubic) phase, each subsystem can be found in one of the eight states. At decreasing temperature, an orientational phase transition in the subsystem of octahedra occurs first, followed by a phase transition to the low-temperature phase, caused by the loss of stability with respect to the ordering in the K cation subsystem. We find that the electric polarization occurs as pseudoproper and discuss the mechanisms of formation of the phase states.

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Держатели документа:
Southern Fed Univ, Inst Phys Res, Rostov Na Donu, Russia
Siberian Fed Univ, Inst Phys Engn & Radioelect, Krasnoyarsk, Russia
Siberian Dept RAS, Kirensky Inst Phys, Krasnoyarsk, Russia

Доп.точки доступа:
Ivliev, M. P.; Misyul, S. V.; Мисюль, Сергей Валентинович; Molokeev, M. S.; Молокеев, Максим Сергеевич; Sakhnenko, V. P.
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Thermodynamic Properties and Structure of Oxyfluorides Rb(2)KMoO(3)F(3) and K(2)NaMoO(3)F(3) / E. I. Pogorel'tsev [et al.] // Phys. Solid State. - 2011. - Vol. 53, Is. 6. - P. 1202-1211, DOI 10.1134/S1063783411060266. - Cited References: 24. - This study was supported by the Siberian Branch of the Russian Academy of Sciences within the framework of the Interdisciplinary Integration project no. 34 SO RAN and the Council on Grants from the President of the Russian Federation for Support of Leading Scientific Schools of the Russian Federation (project no. NSh-4645-2010.2). . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
T PHASE-DIAGRAM
   HEAT-CAPACITY
   TRANSITIONS
   (NH4)(3)MOO3F3
   (NH4)(3)TIOF5
   (NH4)(3)WO3F3
   RB2KTIOF5
   CRYSTALS
   CRYOLITE
   DISORDER
Аннотация: According to the results of calorimetric and structural studies, the Fm (3) over barm phase in K(2)NaMoO(3)F(3) remains stable at least to 100 K. No ferroelectric transformation assumed earlier has been revealed in a series of Rb(2)KMoO(3)F(3) samples prepared using various technologies. Only a phase transition of nonferroelectric origin has been observed near 195 K, and its thermodynamic characteristics have been determined. An analysis of the stability of the cubic structure of molybdenum fluorine-oxygen elpasolites-cryolites has been performed in the framework of the hypothesis on strengths of interatomic bonds. The barocaloric effect in Rb(2)KMoO(3)F(3) has been estimated.

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Держатели документа:
[Pogorel'tsev, E. I.
Gorev, M. V.
Flerov, I. N.] Siberian Fed Univ, Inst Engn Phys & Radioelect, Krasnoyarsk 660041, Russia
[Bogdanov, E. V.
Molokeev, M. S.
Voronov, V. N.
Gorev, M. V.
Flerov, I. N.] Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
[Isaenko, L. I.
Zhurkov, S. A.] Russian Acad Sci, Siberian Branch, Sobolev Inst Geol & Mineral, Novosibirsk 630090, Russia
[Laptash, N. M.] Russian Acad Sci, Far Eastern Branch, Inst Chem, Vladivostok 690022, Russia
ИФ СО РАН
Institute of Engineering Physics and Radioelectronics, Siberian Federal University, pr. Svobodnyi 79, Krasnoyarsk 660041, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Sobolev Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Sciences, pr. Akademika Koptyuga 3, Novosibirsk 630090, Russian Federation
Institute of Chemistry, Far Eastern Branch, Russian Academy of Sciences, ul. Stoletiya Vladivostoka 159, Vladivostok 690022, Russian Federation

Доп.точки доступа:
Pogorel'tsev, E. I.; Bogdanov, E. V.; Богданов, Евгений Витальевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Voronov, V. N.; Воронов, Владимир Николаевич; Isaenko, L. I.; Zhurkov, S. A.; Laptash, N. M.; Gorev, M. V.; Горев, Михаил Васильевич; Flerov, I. N.; Флёров, Игорь Николаевич
}
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