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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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    Luminescence spectra of Ho3+ in a monoclinic elpasolite / A. S. Aleksandrovsky [и др.] // Комбинационное рассеяние – 85 лет исследований. Спектроскопия комбинационного рассеяния света : Тезисы докл. - Красноярск : ИФ СО РАН, 2013. - С. 13
   Перевод заглавия: Спектр люминесценции Ho3+ в моноклинном эльпасолите

Доп.точки доступа:
Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Krylov, A. S.; Крылов, Александр Сергеевич; Malakhovskii, A. V.; Малаховский, Александр Валентинович; Voronov, V. N.; Воронов, Владимир Николаевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Российская академия наук; Научный совет по физике конденсированных сред РАН; Научный совет по спектроскопии атомов и молекул РАН; Сибирское отделение РАН; Объединенный ученый совет по физическим наукам СО РАН; Институт физики им. Л.В. Киренского Сибирского отделения РАН
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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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Lattice dynamics of oxyfluoride Rb2KMoO3F3 / A. S. Krylov [et al.] // Ferroelectrics. - 2012. - Vol. 441. - P. 52-60, DOI 10.1080/00150193.2012.743791. - Cited References: 23 . - ISSN 0015-0193

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
PHASE-TRANSITIONS
   RAMAN-SCATTERING
   ELPASOLITE
   CRYSTALS
   DISORDER
   SPECTRA
   CS
Кл.слова (ненормированные):
Oxyfluorides -- lattice dynamics -- Ramam measurements
Аннотация: The complete Raman spectra of oxyfluoride Rb2KMoO 3F3 were obtained. At T ≈ 185 K phase transitions were found. Lattice dynamics of disordered structures of the investigated compound was simulated, and "soft" vibrational modes were found in the calculated spectrum. Copyright © Taylor & Francis Group, LLC.

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Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Sofronova, S. N.; Софронова, Светлана Николаевна; Kolesnikova, E. M.; Колесникова, Евгения Михайловна; Vtyurin, A. N.; Втюрин, Александр Николаевич; Isaenko, L. I.; International Symposium on Ferroic Domains and Micro- to Nanoscopic Structures(11th ; 20-24 Aug. 2012 ; Ekaterinburg, Russia); Russia/CIS/Baltic/Japan Symposium on Ferroelectricity(11 ; 2012 ; Aug. ; 20-24 ; Ekaterinburg)
}
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Flerov, I. N.
Fluorides and Oxyfluorides with Elpasolite-Cryolite Structure: Order-Disorder Phase Transitions and Barocaloric Efficiency / I. N. Flerov, M. V. Gorev // International Conference “Functional materials and nanotechnologies” FM&NT 2012. - 2012. - P. 65

Материалы конференции

Доп.точки доступа:
Gorev, M. V.; Горев, Михаил Васильевич; Флёров, Игорь Николаевич; Functional Materials and Nanotechnologies(2012 ; Apr. ; 17-20 ; Riga, Latvia)
}
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Effects of anion ordering on structural and optical properties of K3WO3F3 elpasolite / B. I. Kidyarov [et al.] // The 7th International Seminar on Ferroelastic Physics : abstract book. - Voronezh, 2012. - P. 63

Программа семинара,
Материалы конференции

Доп.точки доступа:
Kidyarov, B. I.; Atuchin, V. V.; Атучин, Виктор Валерьевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Isaenko, L. I.; Yelisseyev, A. P.; Zhurkov, S. A.; Воронежский государственный технический университет; Российская академия наук; Международный семинар по физике сегнетоэластиков (7(12) ; 2012 ; сент. ; 10-13 ; Воронеж); International Seminar on ferroelastic physics (7 ; 2012 ; Sept. 10-13 ; Voronezh)
}
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Misyul, S. V.
Structural changes in the trigger transition, critical and noncritical order parameters in the Rb2KHoF6 elpasolite / S. V. Misyul, M. S. Molokeev, I. N. Safonov // The 7th International Seminar on Ferroelastic Physics : abstract book. - Voronezh, 2012. - P. 20

Программа семинара,
Материалы конференции

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич; Safonov, I. N.; Мисюль, Сергей Валентинович; Воронежский государственный технический университет; Российская академия наук; International Seminar on ferroelastic physics (7 ; 2012 ; Sept. 10-13 ; Voronezh); Международный семинар по физике сегнетоэластиков (7(12) ; 2012 ; сент. ; 10-13 ; Воронеж)
}
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Raman scattering study of temperature and hydrostatic pressure phase transitions in Rb2KTiOF5 crystal / A. S. Krylov [et al.] // J. Raman Spectrosc. - 2012. - Vol. 43, Is. 4. - P. 577-582, DOI 10.1002/jrs.3071. - Cited References: 24. - This work was partly supported by integration project SB RAS No 101, Russian Foundation for Basic Research project No 11-02-98002-r_siberia, No 09-02-00062, SS-4645.2010.2. . - ISSN 0377-0486

РУБ Spectroscopy
Рубрики:
LATTICE-DYNAMICS
   OXYFLUORIDES
   (NH4)(3)TIOF5
   SPECTRA
   ELPASOLITE
Кл.слова (ненормированные):
structural phase transition -- Rb2KTiOF5 -- Raman spectroscopy -- hysteresis -- hydrostatic pressure
Аннотация: Raman spectra of Rb2KTiOF5 crystal were obtained and analyzed in the temperature range from 77 to 297 K and under hydrostatic pressure up to 4.2 GPa (at T = 295 K). The experimental results were compared with quantum-chemical simulation of TiOF5 pseudo-octahedron. To interpret effects of lattice ordering, phonon spectra of several ordered phases of Rb2KTiOF5 were calculated within ab initio generalized Gordon–Kim model, and ordering of TiOF5 molecular groups were simulated within Monte Carlo approach. The spectra exhibited orientation disordering in the cubic phase under ambient conditions. Cooling below the phase transition temperature (215 K) leads to partial ordering of the structure. The isotropic perovskite-like phase was found to undergo first-order transition into a low-symmetry anisotropic phase at about 1 GPa. Further compression up to 4.1 GPa did not show any effects associated with phase transitions. Copyright © 2011 John Wiley & Sons, Ltd.

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Держатели документа:
[Krylov, A. S.
Vtyurin, A. N.
Krylova, S. N.
Sofronova, S. N.
Voronov, V. N.
Babushkin, S. V.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Goryainov, S. V.] Inst Mineral & Petrogaphy, Novosibirsk 630090, Russia
[Laptash, N. M.
Emelina, T. B.] Russian Acad Sci, Inst Chem, Vladivostok 690022, Russia

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Goryainov, S. V.; Vtyurin, A. N.; Втюрин, Александр Николаевич; Krylova, S. N.; Крылова, Светлана Николаевна; Sofronova, S. N.; Софронова, Светлана Николаевна; Laptash, N. M.; Emelina, T. B.; Voronov, V. N.; Воронов, Владимир Николаевич; Babushkin, S. V.
}
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Raman scattering study of temperature induced phase transitions in crystalline ammonium heptafluorozirconate, (NH4)3ZrF7 / A. S. Krylov [et al.] // Vib. Spectrosc. - 2012. - Vol. 62. - P. 258-263, DOI 10.1016/j.vibspec.2012.07.003. - Cited References: 31. - This work was partly supported by integration project SB RAS No 28, Russian Foundation for Basic Research project No 11-02-98002-r_siberia, No 12-02-00056, SS-4828.2012.2. The authors are grateful to Dr. I.N. Flerov for helpful discussions. The assistance of Dr. S. Skokov is sincerely appreciated. . - ISSN 0924-2031

РУБ Chemistry, Analytical + Chemistry, Physical + Spectroscopy
Рубрики:
VIBRATIONAL-SPECTRA
   X-RAY
   DISORDER
   DIFFRACTION
   ELPASOLITE
   SYMMETRY
   RB2KSCF6
   IF7
Кл.слова (ненормированные):
Raman spectroscopy -- Phase transition -- Ammonium heptafluorozirconate -- Low temperature
Аннотация: This paper reports on a Raman spectroscopy investigation of phase transitions in (NH4)3ZrF7 crystal. Raman spectra were obtained and analyzed in a wavenumber range from 3800 to 15 cm−1 and in the temperature range from 7 to 360 K. The anomalies caused by a series of subsequent structural phase transitions have been analyzed. A soft phonon mode restoring in the distorted phase was found. The spectral changes observed in the current study are similar to those typically found in phase transitions near a tricritical point. The spectral changes in the middle wavenumber range, 700–150 cm−1, indicate that the phase transitions are due to structural ordering of pentagonal ZrF73− bipyramids. Spectral data also show that a phase transition near 225 K is accompanied by an increase of the unit cell volume. In addition, spectral changes in the range of internal vibrations of ammonium ions indicate that the ion's motion slows down with decrease of temperature.

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Держатели документа:
[Krylov, A. S.
Krylova, S. N.
Vtyurin, A. N.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Laptash, N. M.] Russian Acad Sci, Inst Chem, Vladivostok 690022, Russia

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Krylova, S. N.; Крылова, Светлана Николаевна; Laptash, N. M.; Vtyurin, A. N.; Втюрин, Александр Николаевич
}
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10.

Measurement of Raman-scattering spectra of Rb2KMoO3F3 crystal: Evidence for controllable disorder in the lattice structure / A. S. Krylov [et al.] // Cryst. Growth Des. - 2014. - Vol. 14, Is. 3. - P. 923-927, DOI 10.1021/cg4008894. - Cited References: 31. - The authors are grateful to Prof. I. N. Flerov for valuable support and useful discussions. The authors acknowledge stimulating discussions with Dr. S. N. Sofronova and Dr. A. S. Aleksandrovsky. The assistance of Dr. S. Skokov is sincerely appreciated. This work was partly supported by Russian Foundation for Basic Research project nos. 11-02-98002-r and 12-02-00056 and integration project SB RAS no. 28, SS-4828.2012.2 grant, and Federal Special Program "Scientific and scientific-pedagogical staff of innovative Russia" (no. 8379). . - ISSN 1528-7483. - ISSN 1528-7505

РУБ Chemistry, Multidisciplinary + Crystallography + Materials Science, Multidisciplinary
Рубрики:
PHASE-TRANSITIONS
   OXYFLUORIDE
   ELPASOLITE
   (NH4)3MOO3F3
   (NH4)3WO3F3
   TEMPERATURE
   DYNAMICS
   N-2
   Cs
Аннотация: The λ-shaped line width broadening anomalies of octahedron group vibrations in Rb2KMoO3F3 disordered crystal have been revealed in the wide temperature range by Raman technique. The line width of Mo-O and Mo-F vibrations in this crystal is connected with the lattice disorder. The dependence of ordering degree passing the phase transition point history has been discovered. Wide temperature-line width area is found below structural phase transition where different lattice disorder can be obtained at a given temperature by varying the rate of sample cooling. The current study demonstrates the ability of a dynamic temperature regime to control ordering processes in crystals. © 2014 American Chemical Society.

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Держатели документа:
SB RAS, LV Kirensky Inst Phys, Krasnoyarsk 660036, Russia
SB RAS, VS Sobolev Inst Geol & Mineral, Novosibirsk 630090, Russia

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Kolesnikova, E. M.; Колесникова, Евгения Михайловна; Isaenko, L. I.; Krylova, S. N.; Крылова, Светлана Николаевна; Vtyurin, A. N.; Втюрин, Александр Николаевич; Russian Foundation for Basic Research [11-02-98002-r, 12-02-00056]; integration project SB RAS [28, SS-4828.2012.2]; Federal Special Program "Scientific and scientific-pedagogical staff of innovative Russia" [8379]
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