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Mechanism and nature of phase transition in oxyfluoride Rb2KTiOF5 / Pogoreltsev E., Fokina V., Bogdanov E., Voronov V., Flerov I., Laptash N. // 9th Russian/CIS/Baltic/Japan symposium on ferroelectricity, June 15-19, 2008, Vilnius, Lithuania, p.138

Доп.точки доступа:
Pogoreltsev, E. I.; Погорельцев, Евгений Ильич; Fokina, V. D.; Фокина, Валентина Дмитриевна; Bogdanov, E. V.; Богданов, Евгений Витальевич; Voronov, V. N.; Воронов, Владимир Николаевич; Flerov, I. N.; Флёров, Игорь Николаевич; Laptash, N. M.
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Strong hydrogen bond in the crystal structure design of CuNbOF5·4H2O / N. M. Laptash, A. A. Udovenko, A. D. Vasiliev, E. B. Merkulov // J. Solid State Chem. - 2023. - Vol. 318. - Ст. 123781, DOI 10.1016/j.jssc.2022.123781. - Cited References: 40. - We thank Dr. T.B. Emelina for the DFT calculations of uncoordinated [NbOF5]2– anion. The work was partially supported within the frames of the State Order of the Institute of Chemistry, Far Eastern Branch of the Russian Academy of Sciences (project No. FWFN 0205–2022–0003) . - ISSN 0022-4596. - ISSN 1095-726X
Кл.слова (ненормированные):
Mixed transition metal oxyfluoride -- Crystal structure -- Strong hydrogen bond -- Phase transition -- Thermal analysis
Аннотация: Fluoride metal-organic frameworks (MOFs) based on pillared [NbOF5]2– anion have been recently received research attention as ultramicroporous materials for gas storage and separation. The trans-directing property of the NbOF5 octahedron plays a significant role in designing mixed metal oxyfluoride compounds composed of the alternating transition metal polyhedra, which are linked via oxide and fluoride ligands. Mixed metal CuNbOF5·4H2O is the only unique example when the trans-directing properties of [NbOF5]2– are realized in the formation of a strong O–H⋯F hydrogen bond (HB). Well-shaped single crystals of this compound were grown and their structure was refined by X-ray diffraction. Under quasi-isobaric conditions, a phase transition at 88 °C takes place, which is associated with the weakening of HBs and formation of ordinary chains through conventional trans-(O,F) bridges. The character of hydrogen bonding in CuNbOF5·4H2O affects its thermal behavior described by the dehydration and pyrohydrolysis processes.

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Держатели документа:
Institute of Chemistry, Far Eastern Branch of RAS, 159 Pr. Stoletiya Vladivostoka, Vladivostok, 690022, Russian Federation
Kirensky Institute of Physics, Siberian Branch of RAS, Academgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Laptash, N. M.; Udovenko, A. A.; Vasiliev, A. D.; Васильев, Александр Дмитриевич; Merkulov, E. B.
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    Chemical group substitution enables highly efficient Mn4+ luminescence in heterovalent systems / H. Ming, Y. Zhao, Y. Zhou [et al.] // Adv. Optical Mater. - 2023. - Vol. 11, Is. 10. - Ст. 2300076, DOI 10.1002/adom.202300076. - Cited References: 36. - This work was financially supported by the National Key Research and Development Program of China (2022YFB3503800), the National Science Foundation of China (Grant Nos. 52202170 and 51972117). This work was also funded by RFBR according to the research project No. 19-52-80003 . - ISSN 2195-1071
   Перевод заглавия: Замена химической группы обеспечивает высокоэффективную люминесценцию Mn4+ в гетеровалентных системах
Кл.слова (ненормированные):
defects -- heterovalent substitution -- Mn4+ -- oxyfluoride -- phosphors
Аннотация: Defects are a double-edged sword for heterovalent metal-ion doping phosphors. Along with the luminescence tunability of phosphors bestowed by defects, their expected luminescence efficiency would also be inevitably lowered due to the presence of these quenching sites. Herein, a chemical group substitution strategy is proposed, where inorganic polyhedrons act as the smallest chemical units during the structural evolution of the doping process. Such a method can not only effectively prevent the defect generation for charge compensation in heterovalent doping systems, but also facilitate the incorporation of activators into the matrix, leading to extremely high luminescence efficiency. The concept is first confirmed energetically favorable by first-principles simulations. As a robust experimental proof, two newly reported Mn4+-incorporated hexavalent organic-inorganic hybrid oxyfluorides (TMA)2BO2F4:Mn4+ (where TMA stands for tetramethylammonium, and B = W6+ or Mo6+) present high quantum efficiency (up to 94.4%) and short lifetime (down to 2.26 ms) that are superior to the commercial red phosphor K2SiF6:Mn4+ (≈84.8%, ≈8.06 ms). Utilizing the differences in decay lifetimes and thermal quenching behaviors of (TMA)2BO2F4:Mn4+ and K2SiF6:Mn4+, a time- and temperature-resolved single-color multiplexing mode with high-safety and easy-access is developed for information security. This work offers an effective strategy to manipulate defect generation in luminescent materials.

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Держатели документа:
State Key Laboratory of Luminescent Materials and Devices, Guangdong Provincial Key Laboratory of Fiber Laser Materials and Applied Techniques, and Guangdong Engineering Technology Research and Development Center of Special Optical Fiber Materials and Devices, South China University of Technology, Guangzhou, 510641 P. R. China
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036 Russia
Institute of Engineering Physics and Radioelectronics, Siberian Federal University, Krasnoyarsk, 660041 Russia
Department of Physics, Far Eastern State Transport University, Khabarovsk, 680021 Russia
School of Physics and Optoelectronics, South China University of Technology, Guangzhou, 510641 P. R. China

Доп.точки доступа:
Ming, Hong; Zhao, Yifei; Zhou, Yayun; Molokeev, M. S.; Молокеев, Максим Сергеевич; Wang, Yuanjing; Song, Enhai; Zhang, Qinyuan
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Thermal, optical, and dielectric properties of Fluoride Rb2TaF7 / E. I. Pogorel'tsev [et al.] // Phys. Solid State. - 2017. - Vol. 59, Is. 5. - P. 986-991, DOI 10.1134/S1063783417050250. - Cited References:21. - The reported study was funded by the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research project no. 16-42-243001. . - ISSN 1063-7834. - ISSN 1090-6460

РУБ Physics, Condensed Matter
Рубрики:
PHASE-TRANSITIONS
   X-RAY
   DISORDER
   NMR
   DIFFRACTION
   OXYFLUORIDE
Аннотация: The thermal, optical, and dielectric properties of fluoride Rb2TaF7 were investigated. It was observed that the variation in chemical pressure in fluorides A2+TaF7 caused by the cation substitution of rubidium for ammonium does not affect the ferroelastic nature of structural distortions, but leads to stabilization of the high- and low-temperature phases and enhancement of birefringence. The entropy of the phase transition P4/nmm ↔ Cmma is typical of the shift transformations, which is consistent with a model of the initial and distorted phase structures. The anisotropy of chemical pressure causes the change of signs of the anomalous strain and baric coefficient dT/dp of Rb2TaF7 as compared with the values for its ammonium analog.

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Публикация на русском языке Тепловые, оптические и диэлектрические свойства Rb2TaF7 [Текст] / Е. И. Погорельцев [и др.] // Физ. тверд. тела : Наука, 2017. - Т. 59 Вып. 5. - С. 959-964

Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Fed Res Ctr, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Krasnoyarsk State Pedag Univ, Krasnoyarsk 660060, Russia.
Russian Acad Sci, Inst Chem, Far East Branch, Vladivostok 690022, Russia.

Доп.точки доступа:
Pogorel'tsev, E. I.; Погорельцев, Евгений Ильич; Mel'nikova, S. V.; Мельникова, Светлана Владимировна; Kartashev, A. V.; Карташев, Андрей Васильевич; Gorev, M. V.; Горев, Михаил Васильевич; Flerov, I. N.; Флёров, Игорь Николаевич; Laptash, N. M.; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund [16-42-243001]
}
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    The structure and phase transitions in oxyfluoride (ND4)2MoO2F4 / E. V. Bogdanov [et al.] // Solid State Sci. - 2016. - Vol. 61. - P. 155-160, DOI 10.1016/j.solidstatesciences.2016.08.012. - Cited References: 18. - The authors are grateful to A.G. Kocharova for the synthesis and deuteration of the samples, and to A.A. Sukhovsky and Y.N. Ivanov for the execution of NMR studies to determine the degree of sample deuteration. - This study was partially supported by Russian Foundation for Basic Research, project No. 16–32–00201 mol_а. . - ISSN 1293-2558
   Перевод заглавия: Структура и фазовые переходы в оксифториде (ND4)2MoO2F4
Кл.слова (ненормированные):
Deuterium -- Heavy water -- Single crystals -- X ray analysis -- Crystal phasis -- Deuterations -- Distorted phasis -- Oxyfluorides -- Polarization optics -- Scanning microcalorimetry -- Tricritical point -- Molybdenum oxide
Аннотация: Single crystals of (ND4)2MoO2F4 containing 95% deuterium were produced by repeated recrystallization of (NH4)2MoO2F4 in heavy water. The effect of deuteration on the parameters of successive phase transitions was investigated by differential scanning microcalorimetry and polarization optics. X-ray analysis of the original and distorted phases was performed. It was found that deuteration does not change the sequence of crystal phases typical for (NH4)2MoO2F4, but leads to a shift in the phase transition Cmcm > Pnma towards the tricritical point. The mechanism of phase transitions in (ND4)2MoO2F4 was associated with both the ordering and the displacement of atoms. © 2016 Elsevier Masson SAS

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Держатели документа:
Kirensky Institute of Physics, Siberian Branch of RAS, Krasnoyarsk, Russian Federation
Krasnoyarsk State Agrarian University, Krasnoyarsk, Russian Federation
Institute of Engineering Physics and Radioelectronics, Siberian State University, Krasnoyarsk, Russian Federation
Far Eastern State Transport University, Khabarovsk, Russian Federation

Доп.точки доступа:
Bogdanov, E. V.; Богданов, Евгений Витальевич; Mel'nikova, S. V.; Мельникова, Светлана Владимировна; Pogoreltsev, E. I.; Погорельцев, Евгений Ильич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Flerov, I. N.; Флёров, Игорь Николаевич
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    Phase transitions in (NH4)2MoO2F4 crystal / A. Krylov [et al.] // J. Mol. Struct. - 2016. - Vol. 1124, Special Issue : Novel developments and applications of two-dimensional correlation spectroscopy — A festschrift in honor of professor Isao Noda. - P. 125-130, DOI 10.1016/j.molstruc.2016.03.009. - Cited References:17 . - ISSN 0022-2860. - ISSN 1872-8014
   Перевод заглавия: Фазовые переходы в кристалле (NH4)2MoO2F4

РУБ Chemistry, Physical
Рубрики:
OXYFLUORIDE
   (NH4)2WO2F4
   DISORDER
   DIAGRAMS
Кл.слова (ненормированные):
Phase transitions -- Raman high-pressure -- Two-dimensional correlations -- Oxyfluorides
Аннотация: The mechanisms of temperature and high pressure phase transitions have been studied by Raman spectroscopy. Room temperature (295 K) experiments under high hydrostatic pressure up to 3.6 GPa for (NH4)(2) MoO2 F-4 have been carried out. Experimental data indicates a phase transition into a new high-pressure phase for (NH4)(2) MoO2 F-4 at 1.2 GPa. This phase transition is related to the ordering anion octahedron groups [MoO2 F-4](2) and is not associated with ammonium group. Raman spectra of small non-oriented crystals ranging from 10 to 350 K have been observed. The experiment shows anion groups [MoO2 F-4](2-) and ammonium in high temperature phase are disordered. The phase transition at T-1 = 269.8 K is of the first-order, close to the tricritical point. The first temperature phase transition is related to the ordering anion octahedron groups [MoO2 F-4](2-). Second phase transitions T-2 = 180 K are associated with the ordering of ammonium. The data presented within this study demonstrate that 2D correlation analysis combined with traditional Raman spectroscopy are powerful tool to study phase transitions in the crystals. (C) 2016 Elsevier B.V. All rights reserved.

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Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Laptash, N. M.; Vtyurin, A. N.; Втюрин, Александр Николаевич; Krylova, S. N.; Крылова, Светлана Николаевна; International Symposium on Two-Dimensional Correlation Spectroscopy(8th ; JUL 08-11, 2015 ; Vienna, Austria)
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Mel'nikova, S. V.
Optical studies of the (T-x) phase diagram of oxyfluoride (NH4)2MoO2F4-Rb2MoO2F4 solid solutions / S. V. Mel'nikova, N. M. Laptash // Phys. Solid State. - 2015. - Vol. 57, Is. 6. - P. 1201-1205, DOI 10.1134/S1063783415060256. - Cited References:8. - This study was supported by the Council on Grants from the President of the Russian Federation for Supporting of Leading Scientific Schools of the Russian Federation (grant NSh-924.2014.2). . - ISSN 1063. - ISSN 1090-6460. -

РУБ Physics, Condensed Matter
Рубрики:
TRANSITIONS
   (NH4)2WO2F4
   CRYSTALS
   DISORDER
Аннотация: Single crystals of solid solutions (NH4)2 − x Rb x MoO2F4 (including individual complex Rb2MoO2F4) have been grown and studied using polarization-optical methods. The birefringence Δn(T) has been measured in the temperature range of 100–400 K. The complete (T-x) phase diagram has been constructed.

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Публикация на русском языке Мельникова, Светлана Владимировна. Оптические исследования фазовой (T-x)-диаграммы твердых растворов оксифторидов (NH4)2MoO2F4-Rb2MoO2F4 [Текст] / С. В. Мельникова, Н. М. Лапташ // Физ. тверд. тела : Физико-технический институт им. А. Ф. Иоффе РАН, 2015. - Т. 57 Вып. 6. - С. 1180-1184

Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia.
Russian Acad Sci, Far Eastern Branch, Inst Chem, Vladivostok 690022, Russia.

Доп.точки доступа:
Laptash, N. M.; Мельникова, Светлана Владимировна; Russian Federation [NSh-924.2014.2]
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Experimental and theoretical methods to study structural phase transition mechanisms in K3WO3F3 oxyfluoride / A. S. Krylov [et al.] // J. Solid State Chem. - 2014. - Vol. 218. - P. 32-37, DOI 10.1016/j.jssc.2014.05.028. - Cited References: 21. - The Authors are grateful to Prof. Zinenko V.I. for constructive discussion of the results. The work has been done with financial support of the Russian Foundation for Basic Research projects nos. 4828.2012.2, 12-02-31205; Federal Special Program "Scientific and scientific-pedagogical staff of innovative Russia" project no. 8379. . - ISSN 0022-4596. - ISSN 1095-726X

РУБ Chemistry, Inorganic & Nuclear + Chemistry, Physical
Рубрики:
LATTICE-DYNAMICS
   RAMAN-SCATTERING
   ELPASOLITE
   (NH4)3WO3F3
   SPECTROSCOPY
   CRYSTALS
Кл.слова (ненормированные):
Raman spectroscopy -- IR spectroscopy -- NMR spectroscopy -- High hydrostatic pressure -- Oxyfluorides -- Lattice dynamics calculations
Аннотация: The results of structural phase transitions mechanisms study in K3WO3F3oxyfluoride are represented by different experimental and theoretical methods. The structural phase transition anomalies at T1=452 K and T2=414 K of Raman and IR spectra have been analyzed. Using vibrational spectroscopy methods, the NMR-experiment has been done to clarify the nature of found phase transitions: displacive types or order-disorder types. The model of “disordered” crystal was proposed, and the results of lattice dynamics calculation in frameworks of the generalized Gordon–Kim method of ordered (R3) and “disordered” crystals were compared. The high pressure phases were studied by the Raman technique too.

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Держатели документа:
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Russian Acad Sci, Siberian Branch, VS Sobolev Inst Geol & Mineral, Novosibirsk 630090, Russia

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Sofronova, S. N.; Софронова, Светлана Николаевна; Kolesnikova, E. M.; Колесникова, Евгения Михайловна; Ivanov, Y. N.; Иванов, Юрий Николаевич; Sukhovsky, A. A.; Суховский, Андрей Андреевич; Goryainov, S. V.; Ivanenko, A. A.; Иваненко, Александр Анатольевич; Shestakov, N. P.; Шестаков, Николай Петрович; Kocharova, A. G.; Кочарова, Алла Георгиевна; Vtyurin, A. N.; Втюрин, Александр Николаевич; Russian Foundation for Basic Research [4828.2012.2, 12-02-31205]; Federal Special Program "Scientific and scientific-pedagogical staff of innovative Russia" [8379]
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    Crystal and local structure refinement in Ca2Al3O6F explored by X-ray diffraction and Raman spectroscopy / Z. G. Xia [et al.] // Phys. Chem. Chem. Phys. - 2014. - Vol. 16, Is. 13. - P. 5952-5957, DOI 10.1039/c3cp53816h. - Cover illustration: Graphical abstract from this article. - Cited References: 34. - This present work was supported by the National Natural Science Foundations of China (Grant No. 51002146, 51272242), Natural Science Foundations of Beijing (2132050), the Program for New Century Excellent Talents in University of Ministry of Education of China (NCET-12-0950), Beijing Nova Program (Z131103000413047) and Beijing Youth Excellent Talent Program (YETP0635), and this study was also partially supported by SB RAS, Grant 28.13. Part of the work was supported by the National Science Council of Taiwan under contract No. NSC 101-2113-M-002-014-MY3. . - ISSN 1463-9076. - ISSN 1463-9084
   Перевод заглавия: Уточнение кристаллической и локальной структуры в Ca2Al3O6F при помощи рентгеновской дифракции и Рамановской спектроскопии

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
EMITTING OXYFLUORIDE PHOSPHOR
   PHASE-TRANSITIONS
   SOLID-STATE
   FLUORIDES
   DIODES
Аннотация: We present a combined structural analysis on the powder of the Ca2Al3O6F phase using X-ray diffraction (XRD) and Raman spectroscopy techniques. The crystal structure of Ca2Al3O6F has been refined in the rhombohedral system, R space group, a = 17.3237(7) Å, c = 7.00017(4) Å, V = 1819.38(2) Å3, Z = 6. The Ca2Al3O6F phase consists of almost ideal AlO4 tetrahedrons linked through corners, Ca2+ ions in voids, and F− ions disordered over 6 sites around the Ca2 ion. The two different Ca sites have also been verified by the photoluminescence spectrum and decay curves using Eu2+ as the probe ion substituted onto the Ca2+ sites. A lattice dynamics simulation based on the simplified version of the Born–Karman potential model has been produced. Calculated Raman phonon modes agree qualitatively well with the experimental data. The calculations show that the strong line at 538 cm−1 (Ag) corresponds to the vibrational mode of a six-membered AlO4 tetrahedrons ring, and the line at 572 cm−1 (Ag) corresponds to the full symmetric vibration of fluorine atoms in the ab crystal plane.

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Держатели документа:
China Univ Geosci, Sch Mat Sci & Technol, Beijing 100083, Peoples R China
SB RAS, LV Kirensky Phys Inst, Lab Crystal Phys, Krasnoyarsk 660036, Russia
SB RAS, LV Kirensky Phys Inst, Lab Mol Spect, Krasnoyarsk 660036, Russia
SB RAS, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090 90, Russia
Natl Taiwan Univ, Dept Chem, Taipei 10617, Taiwan
Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China

Доп.точки доступа:
Xia, Zhiguo; Molokeev, M. S.; Молокеев, Максим Сергеевич; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Atuchin, V. V.; Liu, R. S.; Dong, C.
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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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11.

    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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12.

    Structural, spectroscopic, and electronic properties of cubic G0-Rb2KTiOF5 oxyfluoride / V. V. Atuchin [et al.] // J. Phys. Chem. C. - 2013. - Vol. 117, Is. 14. - P. 7269-7278, DOI 10.1021/jp401391y. - Cited References: 80. - This study was supported by SB RAS (Grant 28.13), the National Natural Science Foundation of China under Grants 11174297 and 91022036, and the National Basic Research Project of China (Nos. 2010CB630701 and 2011CB922204). . - ISSN 1932-7447
   Перевод заглавия: Структурные, спектроскопические и электронные свойства кубического оксифторида G0-Rb2KTiOF5.

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary
Рубрики:
RAY PHOTOELECTRON-SPECTROSCOPY
   SURFACE CHEMICAL-STABILITY
   EFFECTIVE IONIC-RADII
   PHASE-TRANSITIONS
   CRYSTAL-GROWTH
   HEAT-CAPACITY
   CORE LEVELS
   RB2KTIOF5
   FLUORIDES
   OXIDES
Аннотация: The G0-Rb2KTiOF5 single crystals with dimensions up to nearly a centimeter in size have been prepared by slow solidification method. The elpasolite-related crystal structure of G0-Rb2KTiOF5 has been refined by Rietveld method at T = 298 K (space group Fm (3) over barm, Z = 4, a = 8.880(1) angstrom, V = 700.16(2) angstrom(3); R-B = 2.66%). The wide optical transparency range of 0.25-9 mu m and forbidden band gap of E-g = 3.87 eV have been obtained for the G0-Rb2KTiOF5 crystal. Dominating photoluminescence bands at 3.36 and 2.33 eV are related to free and self-trapped excitons, respectively. The electronic structure of G0-Rb2KTiOF5 has been evaluated by X-ray photoelectron spectroscopy and calculated with the first-principles methods. A good agreement between theoretical and experimental results has been achieved. Chemical bonding effects have been discussed for all metal ions using binding energy difference parameters and a wide comparison with related oxides and fluorides. The competition between O2- and F- ions for metal valence electrons has been found.

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Держатели документа:
Russian Acad Sci, Lab Opt Mat & Struct, Inst Semicond Phys, Novosibirsk 630090, Russia
Russian Acad Sci, Inst Geol & Mineral, Lab Crystal Growth, Siberian Branch, Novosibirsk 630090, Russia
Russian Acad Sci, Inst Semicond Phys, Lab Phys Bases Integrated Microelect, Siberian Branch, Novosibirsk 630090, Russia
Chinese Acad Sci, Tech Inst Phys & Chem, Key Lab Funct Crystals & Laser Technol, BCCRD, Beijing 100190, Peoples R China
Russian Acad Sci, Siberian Branch, Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia
Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China

Доп.точки доступа:
Atuchin, V. V.; Isaenko, L. I.; Kesler, V. G.; Kang, L.; Lin, Z. S.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Yelisseyev, A. P.; Zhurkov, S. A.
}
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13.

    Синтез, структура, ЭПР спектры и теплоемкость кубического оксифторида CsZnMoO3F3 / М. С. Молокеев [и др.] // Вестник СибГАУ. - 2013. - № 3. - С. 224-227. - Работа выполнена при финансовой поддержке ФЦП «Научные и научно-педагогические кадры инновационной России» на 2009–2013 гг., № 8379
   Перевод заглавия: Synthesis, structure, epr spectra and heat capacity of cubic CsZnMoO3F3 oxyfluoride
Кл.слова (ненормированные):
оксифторид -- рентгеноструктурный анализ -- ЭПР спектры -- теплоемкость -- oxyfluoride -- X-ray powder diffraction -- EPR -- heat capacity
Аннотация: Оксифторид CsZnMoO3F3 получен методом твердофазного синтеза. Установлено, что кристалл изоструктурен пирохлору и уточнена его кристаллическая структура при T = 298 K методом Ритвельда. Несмотря на то, что основным структурным элементом в этом соединении является искаженный полиэдр, реализовалась кубическая фаза. Стабильность кубической фазы подтверждена исследованием теплоемкости в температурном интервале T = 110–293 K. Проанализированы ЭПР спектры исследуемого соединения в диапазоне температур T = 77–295 K. Установлено наличие дефектов в структуре. Проведено сравнение исследуемого соединения с родственным оксифторидом CsMnMoO3F3. Отмечено лишь небольшое изменение тепловых параметров и параметров ячеек.
Oxyfluoride CsZnMoO3F3 has been prepared with the solid state synthesis. It was found that crystal is isostructural to pyrochlore and its crystal structure was defined with the Rietveld method more exactly. Despite the fact that the main structural element in this compound is distorted polyhedron, the cubic phase has been realized. The stability of the cubic phase over the temperature range T = 110–293 K was proved by the heat capacity measurement. The EPR spectra were analyzed over the range of 77–295 K. The presence of defects was revealed. The comparison between compound under investigation and CsMnMoO3F3 was implemented. Just a tiny change of the thermal parameters and the cell parameters was registered.

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Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Молокеев, Максим Сергеевич; Molokeev, M.S.; Петраковская, Элеонора Анатольевна; Petrakovskaya, E.A.; Бондарев, Виталий Сергеевич; Bondarev, V. S.; Колесникова, Евгения Михайловна; Kolesnikova, E. M.; Иванов, Н. А.
}
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14.

    Chemical bonding effect in complex oxyfluorides with transition metals / V. V. Atuchin [et al.] // 3 Int. Conf. on the Advancement of Mater. and Nanotechn. (ICAMN 2013) : Programme and abstracts book. - 2013. - P. 68
   Перевод заглавия: Эффект химического связывания в оксифторидах с переходными металлами
Кл.слова (ненормированные):
XPS -- oxyfluoride -- transition metals -- crystal structure -- bonding

Доп.точки доступа:
Atuchin, V. V.; Isaenko, L. I.; Kesler, V. G.; Laptash, N. M.; Molokeev, M. S.; Молокеев, Максим Сергеевич; International Conference on the Advancement of Materials and Nanotechnology (3 ; 2013 ; Nov. ; 19-22 ; Penang, Malaysia)
}
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15.

Raman scattering study of temperature phase transitions in (NH4)3MoO3F3 / A. S. Krylov [et al.] // Ferroelectrics. - 2012. - Vol. 430. - P. 65-70, DOI 10.1080/00150193.2012.677694. - Cited References: 16. - Authors wish to thank prof. I. N. Flerov for their valuable support and useful discussions. This work has been financially supported by grants RFFBR 09-02-00062, 11-02-98002-r_sibir, SS - 4645.2010.2. . - 6. - ISSN 0015-0193

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
OXYFLUORIDE
(NH4)3WO3F3
Кл.слова (ненормированные):
(NH4)(3)MoO3F3 -- temperature phase transitions -- Raman scattering
Аннотация: Raman scattering spectra of (NH4)3MoO3F3 crystal have been studied in temperature range from 77 to 377 K. Parameters of Raman lines have been quantitatively analyzed. Transitional anomalies were found in the internal modes octahedral groups MоO3F3 and ammonium groups at 297 K. The ferroelectric phase transition (297 K) in (NH4)3MoO3F3 is associated with the partly ordering of octahedral MоO3F3 and the ammonium cations. The ferroelastic phase transition (205 K) is associated with the further ordering of octahedral MоO3F3.

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Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Krylova, S. N.; Крылова, Светлана Николаевна; Vtyurin, A. N.; Втюрин, Александр Николаевич; Laptash, N. M.; Kocharova, A. G.; Кочарова, Алла Георгиевна; European Meeting on Ferroelectricity(12 ; 2011 ; 26 June - 1 July ; Bordeaux, France)
}
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16.

Molokeev, M. S.
Structural changes during phase transitions and the critical and noncritical order parameters in the (NH4)3Nb(O2)2F4 crystal / M. S. Molokeev, S. V. Misyul' // Phys. Solid State. - 2012. - Vol. 54, Is. 1. - P. 143-154, DOI 10.1134/S1063783412010234. - Cited References: 17. - This study was supported by the Russian Foundation for Basic Research (project no. 09-02-00062) and the Council on Grants from the President of the Russian Federation for Support of Leading Scientific Schools of the Russian Federation (grant no. NSh-4645.2010.2). . - ISSN 1063-7834. - ISSN 1090-6460

РУБ Physics, Condensed Matter
Рубрики:
TRANSFORMATIONS
OXYFLUORIDE
CELL
Аннотация: The structures of two phases of the (NH4)3Nb(O2)2F4 crystal, namely, the parent cubic phase and the most distorted low-temperature phase, have been determined from data of an X-ray diffraction experiment performed for a powder sample. The profile and structural parameters have been refined according to the procedure implemented in the DDM program. The results obtained have been discussed with invoking the group-theoretical analysis of the complete order parameter condensate, which takes into account the critical and noncritical atomic displacements and allows the interpretation of the obtained experimental data. It has been found that the most probable sequence of structural transformations occurring in the crystal can be schematically represented in the following form: Fm3¯m−→−−−−(η1,η1,η)Γ+5(11−7)C2/m−→−−−−−−−−−−−−−−−−(η1,η1,η)(0,0,0,0,0,ξ,0−ξ,0,0,0,0)Γ+5(11−7)⊗Σ2(4−2)P21/m−→−−−−−−−−−−−−−−−−−−−−−−−−−−−−(η1,η1,η)(0,0,0,0,0,ξ,0−ξ,0,0,0,0)(0,0,0,0,0,ε,0,ε,0,0,0,0)Γ+5(11−7)⊗Σ2(4−2)⊗Σ3(4−3)P21/n.\begin{gathered} Fm\bar 3m\xrightarrow[{(\eta 1,\eta 1,\eta )}]{{\Gamma _5. + (11 - 7)}}C2/m\xrightarrow[{(\eta 1,\eta 1,\eta )(0,0,0,0,0,\xi ,0 - \xi ,0,0,0,0)}]{{\Gamma _5. + (11 - 7) \otimes \Sigma _2 (4 - 2)}}P2_1 /m \hfill \\ \xrightarrow[{(\eta 1,\eta 1,\eta )(0,0,0,0,0,\xi ,0 - \xi ,0,0,0,0)(0,0,0,0,0,\varepsilon ,0,\varepsilon ,0,0,0,0)}]{{\Gamma _5. + (11 - 7) \otimes \Sigma _2 (4 - 2) \otimes \Sigma _3 (4 - 3)}}P2_1 /n. \hfill \\ \end{gathered}

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Публикация на русском языке Молокеев, Максим Сергеевич. Структурные изменения при фазовых переходах, критические и некритические параметры порядка в кристалле(NH4)3Nb(O2)2F4 [Текст] / М. С. Молокеев, С. В. Мисюль // Физ. тверд. тела : Физико-технический институт им. А.Ф.Иоффе РАН, 2012. - Т. 54 Вып. 1. - С. 134-143

Держатели документа:
[Molokeev, M. S.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Misyul', S. V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Misyul', S. V.; Мисюль, Сергей Валентинович; Молокеев, Максим Сергеевич
}
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17.

Molokeev, M. S.
Processes of ordering of structural elements, critical and noncritical parameters of phase transitions in the (NH4)3WO3F3 crystal / M. S. Molokeev, S. V. Misyul' // Phys. Solid State. - 2012. - Vol. 54, Is. 1. - P. 155-165, DOI 10.1134/S1063783412010222. - Cited References: 18. - This study was supported by the Russian Foundation for Basic Research (project no. 09-02-00062) and the Council on Grants from the President of the Russian Federation for Support of Leading Scientific Schools of the Russian Federation (grant no. NSh-4645.2010.2). . - ISSN 1063-7834. - ISSN 1090-6460

РУБ Physics, Condensed Matter
Рубрики:
OXYFLUORIDE
   TRANSFORMATIONS
   (NH4)3TiOF5
   DISORDER
Аннотация: The structure of the low-temperature triclinic phase of the (NH4)3WO3F3 crystal has been determined and the structure of the cubic phase of this crystal has been refined from data of an X-ray diffraction experiment performed for a powder sample. The profile and structural parameters have been refined according to the procedure implemented in the DDM program. The results obtained have been discussed with invoking the group-theoretical analysis of the complete order parameter condensate, which takes into account the critical and noncritical atomic orderings and allows one to interpret the obtained experimental data. It has been found that the symmetry transformation in the crystal can be schematically represented in the following form: Fm3¯m(Z=4)→P1¯(Z=1)→P1¯(Z=6)Fm\bar 3m(Z = 4) \to P\bar 1(Z = 1) \to P\bar 1(Z = 6) . This transformation is accompanied by the complete ordering of WO3F3 polyhedra and the displacement of NH4 ions.

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Публикация на русском языке Молокеев, Максим Сергеевич. Процессы упорядочения структурных элементов, критические и некритические параметры переходов в кристалле (NH4)3WO3F3 [Текст] / М. С. Молокеев, С. В. Мисюль // Физ. тверд. тела : Физико-технический институт им. А.Ф.Иоффе РАН, 2012. - Т. 54 Вып. 1. - С. 144-153

Держатели документа:
[Molokeev, M. S.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Misyul', S. V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Misyul', S. V.; Мисюль, Сергей Валентинович; Молокеев, Максим Сергеевич
}
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18.

    Исследование структурных фазовых переходов в оксифториде K3WO3F3 [Текст] / А. С. Крылов [и др.] // Вестник СиБГАУ. - 2012. - № 5. - С. 185-189. - Работа выполнена при финансовой поддержке Российского фонда фундаментальных исследований (грант № 12-02-31205 мол_а, № 11-02-98002, № 12-02-00056), Министерства образования и науки Российской Федерации, соглашение № 8379. . - ISSN 1816-9724
   Перевод заглавия: Investigation of structure phase transitions in oxyfluoride K3WO3F3
Кл.слова (ненормированные):
динамика решетки -- оксифториды -- комбинационное рассеяние света -- lattice dynamics -- oxyfluorides -- raman scattering
Аннотация: Проводилось исследование колебательных спектров оксифторида K3WO3F3 методом комбинационного рассеяния света при различных температурах и в условиях высокого гидростатического давления, а также был выполнен неэмпирический расчет динамики решетки в рамках обобщенной модели Гордона-Кима. Исследования показали, что в криолите K3WO3F 3 в результате фазовых переходов при Т 1 = 452 K и Т 2 = 414 K сегне-тоэлектрическая фаза реализуется за счет смещения атомов калия из положения равновесия, а не за счет упорядочения анионов в октаэдре [WO3АF3][[p]]3-[[/p]].
The article presents investigation of vibrational spectra of oxyfluoride K3WO3F3 by Raman technique at different temperatures and under high hydrostatic pressure; the nonempirical lattice dynamics calculation was carried out in framework of generalized Gordon-Kim model. It was shown, that ferroelectric phase in cryolite K3WO3F3 is realized due to displacements of potassium atoms from equilibrium state, as a result of phase transitions at Т1 = 452 K and Т2 = 414 K, but is not due to ordering of anions atoms in octahedron [WO3F3][[p]]3-[[/p]].

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Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Крылов, Александр Сергеевич; Krylov, A.S.; Софронова, Светлана Николаевна; Sofronova, S.N.; Колесникова, Евгения Михайловна; Горяйнов, Сергей Владимирович; Кочарова, Алла Георгиевна; Kocharova, A.G.
}
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19.

    Исследование динамики решетки оксифторида Rb2KMoO3F3 / А. С. Крылов [и др.] // Вестник СиБГАУ. - 2012. - № 5. - С. 190-194. - Работа выполнена при финансовой поддержке Российского фонда фундаментальных исследований (грант № 12-02-31205 мол_а, № 11-02-98002, № 12-02-00056), Министерства образования и науки Российской Федерации, соглашение № 8379 . - ISSN 1816-9724
   Перевод заглавия: Investigation of lattice dynamics of oxyfluoride Rb2KMoO3F3
Кл.слова (ненормированные):
динамика решетки -- оксифториды -- комбинационное рассеяние света -- lattice dynamics -- oxyfluorides -- raman scattering
Аннотация: Получены полные спектры КР оксифторида Rb2KMoO3F3 в температурном диапазоне 7-260 K. При температуре T ~ 185 K был обнаружен структурный фазовый переход, рассчитана динамика решетки «разупорядоченного» кристалла Rb2KMoO3F3, в спектре которого присутствуют «мягкие» моды колебаний.
In the work the complete Raman spectra of oxyfluoride Rb2KMoO3F3 in the temperature range 7-260 K were obtained. The structural phase transition at T ~ 185 K was found. The lattice dynamics of disordered crystal was simulated, the calculated spectra contain the «soft» modes of oscillations.

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Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Крылов, Александр Сергеевич; Krylov, A.S.; Софронова, Светлана Николаевна; Sofronova, S.N.; Колесникова, Евгения Михайловна; Исаенко, Л. И.
}
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20.

Raman spectroscopic study of the lattice dynamics in the Rb2KMoO3F3 oxyfluoride / A. S. Krylov [et al.] // Phys. Solid State. - 2012. - Vol. 54, Is. 6. - P. 1275-1280, DOI 10.1134/S1063783412060170. - Cited References: 24. - This study was supported by the Russian Foundation for Basic Research (project nos. 11-02-98002-r_sibir', 09-02-00062, and NSh-4645.2010.2). . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
PHASE-TRANSITIONS
   SCATTERING
   (NH4)3WO3F3
   CRYSTALS
   DISORDER
   Cs
Аннотация: The lattice dynamics of the Rb2KMoO3F3 oxyfluoride has been studied by Raman spectroscopy in the temperature range 7–400 K. A phase transition has been revealed at T ≈ 185 K with decreasing temperature. Anomalies of the frequencies and Raman line half-widths have been analyzed. No condensation of soft lattice modes has been found. The character of changes in the Raman spectra of the Rb2KMoO3F3 oxyfluoride shows that the phase transition is related to variations in the [MoO3F3]3− molecular octahedron.

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Публикация на русском языке Исследование динамики решетки оксифторида Rb2KMoO3F3 методом комбинационного рассеяния света [Текст] / А. С. Крылов [и др.] // Физ. тверд. тела : Физико-технический институт им. А.Ф.Иоффе РАН, 2012. - Т. 54 Вып. 6. - С. 1191-1196

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Merkushova, E. M.; Меркушова, Евгения Михайловна; Vtyurin, A. N.; Втюрин, Александр Николаевич; Isaenko, L. I.; Исаенко Л.И.
}
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