Библиотека института физики им. Л.В. Киренского СО РАН

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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Xia, Zhiguo, Molokeev M. S., Oreshonkov A. S., Atuchin V. V., Liu R. S., Dong C.
Заглавие : Crystal and local structure refinement in Ca2Al3O6F explored by X-ray diffraction and Raman spectroscopy
Место публикации : Phys. Chem. Chem. Phys.: Royal Society of Chemistry, 2014. - Vol. 16, Is. 13. - P.5952-5957. - ISSN 1463-9076, DOI 10.1039/c3cp53816h. - ISSN 1463-9084
Примечания : 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.
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Isaenko L. I., Kesler V. G., Lin Z. S., Molokeev M. S., Yelisseyev A. P., Zhurkov S. A.
Заглавие : Exploration on anion ordering, optical properties and electronic structure in K3WO3F3 elpasolite
Место публикации : J. Solid State Chem. - 2012. - Vol. 187. - P.159-164. - ISSN 0022-4596, DOI 10.1016/j.jssc.2011.12.037
Примечания : 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.
Предметные 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
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krylov A. S., Goryainov S. V., Laptash N. M., Vtyurin A. N., Mel'nikova S. V., Krylova S. N.
Заглавие : Influence of the molecular groups ordering on structural phase transitions in (NH4)2WO2F4 crystal
Место публикации : Cryst. Growth Des.: American Chemical Society, 2014. - Vol. 14, Is. 1. - P.374-380. - ISSN 1528-7483, DOI 10.1021/cg400899m. - ISSN 1528-7505
Примечания : Cited References: 27. - This work was partly supported by the Russian Foundation for the Basic Research project no. 12-02-00056, no. 13-02-00825, and integration project SB RAS no. 28, SS-4828.2012.2.Published as part of the Crystal Growth & Design virtual special issue Anion-controlled New Inorganic Materials.
Предметные рубрики: RAMAN-SCATTERING
NEUTRON-SCATTERING
SOLID-STATE
OXYFLUORIDES
DISORDER
POLAR
ANION
Аннотация: Phase transitions of the (NH4)2WO2F 4 crystal were studied by Raman spectroscopy in the range from 10 to 350 K. The mechanism of two phase transitions at T1 = 201 and T 2 = 160 K was proposed. The significant spectra changes occur in the range corresponding to the W-O vibrations. The first temperature phase transition is due to the ordering of the quasi-octahedral groups [WO 2F4]2- and partial ordering of ammonium groups. Experimental data allow for attributing the first (T1 = 201 K) phase transition to the first order close to the tricritical point. The noticeable changes of the Raman spectrum have been found in the range corresponding to the ammonium vibrations below the temperature T2. The second phase transition is associated with the further ordering of ammonium groups. Room temperature (296 K) experiments have been carried out under high hydrostatic pressure up to 10 GPa. Above 2 GPa, new spectral features appear, allowing for the assumption of the existence of a new high-pressure phase of (NH 4)2WO2F4, which is mainly connected with ordering of the [WO2F4]2- quasi-octahedral groups.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Gavrilova T. A., Kesler V. G., Molokeev M. S., Aleksandrov K. S.
Заглавие : Low-temperature synthesis and structural properties of ferroelectric K 3WO3F3 elpasolite
Место публикации : Chem. Phys. Lett. - 2010. - Vol. 493, Is. 1-3. - P.83-86. - ISSN 0009-2614, DOI 10.1016/j.cplett.2010.05.023
Примечания : Cited References: 37
Предметные рубрики: PEROVSKITE-LIKE OXYFLUORIDES
CORE-LEVEL SPECTROSCOPY
PHASE-TRANSITIONS
SOLID-STATE
ELECTRON-DIFFRACTION
DIFFUSE-SCATTERING
RHEED ANALYSIS
POLAR
BEHAVIOR
(NH4)(3)TIOF5
Ключевые слова (''Своб.индексиров.''): chemical synthesis--elpasolite--ferroelectric phase transition--fluorine atoms--low temperature synthesis--low temperatures--oxyfluorides--partial ordering--room temperature--sem--space groups--structure parameter--xrd--chemical properties--ferroelectric materials--ferroelectricity--fluorine--oxygen--phase transitions--rietveld method--single crystals--synthesis (chemical)--x ray photoelectron spectroscopy--x ray powder diffraction--scanning electron microscopy
Аннотация: Low-temperature ferroelectric G2 polymorph of K3WO 3F3 has been prepared by chemical synthesis. Structural and chemical properties of the final product have been evaluated with X-ray powder diffraction (XRD), scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). Structure parameters of G2-K 3WO3F3 are refined by the Rietveld method from XRD data measured at room temperature (space group Cm, Z = 2, a = 8.7350(3), b = 8.6808(5), c = 6.1581(3), ? = 135.124(3), V = 329.46(3) 3; RB = 2.47%). Partial ordering of oxygen and fluorine atoms has been found over anion positions. Mechanism of ferroelectric phase transition in A2BMO3F3 oxyfluorides is discussed. В© 2010 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gorev M., Bogdanov E. V., Flerov I. N., Laptash N. M.
Заглавие : Thermal expansion, phase diagrams and barocaloric effects in (NH4)(2)NbOF5
Коллективы :
Разночтения заглавия :авие SCOPUS: Thermal expansion, phase diagrams and barocaloric effects in (NH 4)2NbOF5
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2010. - Vol. 22, Is. 18. - Ст.185901. - ISSN 0953-8984, DOI 10.1088/0953-8984/22/18/185901
Примечания : Cited References: 17. - This work was supported in part by the Krasnoyarsk Regional Foundation for Support of Scientific and Scientific-Technological Investigations and RFBR in the framework of project 'Siberia' (Grant No. 09-02-98001), and the Council on Grants from the President of the Russian Federation for Support of Leading Scientific Schools (project No. Nsh-1011.2008.2).
Предметные рубрики: CRYSTAL-STRUCTURE
SOLID-STATE
OXYFLUORIDE
TRANSITION
ANION
Ключевые слова (''Своб.индексиров.''): antiferromagnets--ferromagnets--heat capacities--high stress--intermediate phase--pippard relations--structural phase transition--transition temperature--uniaxial pressures--financial data processing--phase diagrams--phase transitions--thermal stress--tools--thermal expansion
Аннотация: The thermal expansion along the a, b and c axes of a (NH4)(2)NbOF5 crystal was measured from 120 to 300 K. Anomalies of alpha(T) associated with previously reported phase transitions Cmc2(1) - C-2 - I a were observed along all directions at T-1 = 259.3 K and T-2 = 220.5 K. The analysis of thermal expansion and heat capacity in the frame of the Pippard relations has permitted us to determine the uniaxial pressure derivatives of the transition temperatures dT/d sigma(i). The T-sigma(i) phase diagrams have shown a tendency for the intermediate phase to disappear at high stress along the b and c axes. Intensive and extensive barocaloric effects near the structural phase transitions were found to be comparable with the caloric parameters of some ferroelectrics, ferromagnets and antiferromagnets.
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