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Application of Raman spectroscopy for identification of anhydrous CaCl2, KCaCl3 and K3NaFeCl6 in natural inclusions / S. Grishina [et al.] // Zeitschrift für Kristallographie : Supplemente : 26 Jahrestagung Deutschen Gesellschaft für Kristallographie : abstracts. - 2018. - Vol. 38. - P. 121 . - ISBN 978-3-11-059599-4

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Доп.точки доступа:
Grishina, S.; Kodera, P.; Uriarte, L. M.; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Maximovich, Y.; Roginskii, E. M.; Imko, F.; Annual Meeting of the German Crystallographic Society(26 ; 2018 ; March ; 5-8 ; Essen, Germany); Deutschen Gesellschaft für Kristallographie, Jahrestagung(26 ; 2018 ; März ; 5-8 ; Essen, Deutschland)
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Identification of anhydrous CaCl2 and KCaCl3 in natural inclusions by Raman spectroscopy / S. Grishina [et al.] // Chem. Geol. - 2018. - Vol. 493. - P. 532-543, DOI 10.1016/j.chemgeo.2018.07.017. - Cited References: 52. - The manuscript was greatly benefited from revisions of Dr. Matthew Steele-MacInnis and anonymous Reviewer. The authors are grateful to Dr. Sharigin V. for providing the sample and photograph of the chloride segregation from Udachnaya-East pipe, Dr. Mazurov M.P. for providing apatite and forsterite samples and Dr. Polozov A. for drawing the map. The computations were performed using facilities of the Computational Centre of the Research Park of St. Petersburg State University. This work is financially supported by the Russian Foundation for Basic Research (grants 15-05-09345 , 18-05-00682 ) and VEGA grant 1/0560/15. . - ISSN 0009-2541
Кл.слова (ненормированные):
Polymorphs CaCl2 -- Raman spectra -- Magma-salt interaction -- Chlorocalcite -- Daughter mineral -- Ab initio calculations
Аннотация: Anhydrous chlorides - CaCl2, and KCaCl3 (chlorocalcite) were identified as mineral inclusions in halite from the Siberian Large Igneous Province at the contact of magmatic intrusions and evaporates. Chlorocalcite was also found as daughter mineral in polyphase hypersaline inclusions. While Raman spectra of KCaCl3 (chlorocalcite) in natural inclusions are similar to spectra of synthetic analogue, the Raman spectra of natural CaCl2 do not correspond to the published Raman spectra of synthetic CaCl2. Simulations of Raman spectra using ab initio density-functional theory (DFT) allowed us to calculate the spectra of individual polymorphs of CaCl2 and to discriminate anhydrous CaCl2 phases in natural inclusions and synthetic CaCl2. In the spectrum of the Pbcn polymorph of CaCl2 twelve different peaks could be identified at 74, 95, 99, 107, 124, 158, 164, 179, 212, 236, 244, 256 cm−1 in contrast to five peaks in the spectrum of the Pnnm polymorph of CaCl2 at 115, 157, 160, 211 and 252 cm−1. Naturally occurring CaCl2 in inclusions in halite consist of Pbcn polymorph only, which probably results from a mechanical stress on cooling from magmatic to ambient temperatures. However, the Raman spectra of the synthetic CaCl2 corresponds to the Pnnm phase with small contributions of the Pbcn phase. Raman spectra of synthetic KCaCl3 with main peaks at 58, 67, 90, 97, 133, 139, 147, 193 cm−1 agrees well with the spectra of chlorocalcite in the natural inclusions. Positions of each atom in the KCaCl3 structure were refined using the density-functional theory. There are no imaginary phonon modes for the optimized structure, indicating that the structure of KCaCl3 is stable. Calculated Raman spectrum is in a good agreement with the Raman spectrum of synthetic and natural KCaCl3 samples.

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Держатели документа:
Sobolev Institute of Geology and Mineralogy, Siberian Branch of the Russian Academy of Sciences, Koptuyg Avenue 3, Novosibirsk, Russian Federation
Department of Economic Geology, Comenius University, Faculty of Natural Sciences, Ilkovicova 6, Bratislava, Slovakia
Universite de Lille, CNRS, UMR 8516, LASIR, Laboratoire de Spectrochimie Infrarouge et Raman, Lille, France
Universite de Lorraine, CNRS, CREGU, GeoRessources laboratory (UMR 7359), Vandoeuvre-les-Nancy, BP-70239, France
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50/38, Krasnoyarsk, Russian Federation
Siberian Federal University, Svobodniy 79, Krasnoyarsk, Russian Federation
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, Bratislava, Slovakia
Ioffe Institute, St. Petersburg, Russian Federation

Доп.точки доступа:
Grishina, S.; Kodera, P.; Uriarte, L. M.; Dubessy, J.; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Goryainov, S.; Simko, F.; Yakovlev, I.; Roginskii, E. M.
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Kitaev, Y. E.
The nature of the intermediate phase in K3Na(SeO4)2 crystals: three possible transition paths of the trigonal-monoclinic phase transition / Y. E. Kitaev, E. M. Roginskii, V. S. Zhandun // Phase Transit. - 2018. - Vol. 91, Is. 11. - P. 1135-1146, DOI 10.1080/01411594.2018.1498497. - Cited References: 26 . - ISSN 0141-1594
Кл.слова (ненормированные):
Phase transition -- glaserite crystals -- ab initio -- soft modes
Аннотация: Three different transition paths of the phase transition from the high-symmetry trigonal P 3 m1 to the low-symmetry monoclinic phase C2/c in K3Na(SeO4)2 crystals have been analyzed using ab initio calculations based on the density functional theory (DFT) as well as programs and retrieval tools of the Bilbao Crystallographic server (BCS). We conclude that the intermediate state observed in experiments within 346–329 K temperature range consists of a mixture of two monoclinic phases C2/m and C2/c, both with the primitive cell doubled along the z-axis. Both monoclinic phases result from the softening of the double-degenerated zone-edge soft phonon A3+.

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Держатели документа:
Ioffe Institute, St. Petersburg, Russian Federation
Kirensky Institute of Physics, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Roginskii, E. M.; Zhandun, V. S.; Жандун, Вячеслав Сергеевич
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Krylova, S. N.
Lattice dynamics of HoGa3(BO3)4 and HoFe3(BO3)4 crystals / S. N. Krylova, A. S. Krylov, E. M. Roginskii // 3th Int. Conf. "Scanning Probe Microscopy". 4th Russia-China Workshop on Dielectric and Ferroel. Mater. (SPM-2019-RCWDFM). Int. Youth Conf. "Functional Imaging of Nanomaterials" : Abstract book of joint int. conf. - 2019. - Ст. P61. - P. 187. - Cited References: 7. - This work is financially supported by the Russian Foundation for Basic Research № 18-02-00754 . - ISBN 978-5-9500624-2-1

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Держатели документа:
Kirensky Institute of Physics, FRC KSC SB RAS, 660036, Krasnoyarsk, Russia
Ioffe Institute
St. Petersburg State University

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Roginskii, E. M.; Крылова, Светлана Николаевна; Уральский федеральный университет им. первого Президента России Б.Н. Ельцина; Scanning Probe Microscopy, International Conference(3 ; 2019 ; Aug. ; 25-28 ; Ekaterinburg); Russia-China Workshop on Dielectric and Ferroelectric Materials(4 ; 2019 ; Aug. ; 25-28 ; Ekaterinburg); "Functional Imaging of Nanomaterials", International Youth Conference(2019 ; Aug. ; 25-28 ; Ekaterinburg)
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Krylova, S. N.
Structural properties and lattice dynamics of HoFe3(BO3)4, HoGa3(BO3)4crystals: ab initio calculation / S. N. Krylova, A. S. Krylov, E. M. Roginskii // Joint Conference of the IEEE ISAF, EMF, ICE, IWPM and PFM : Abstract book. - 2019. - P. 691. - Cited References: 4. - This work is financially supported by the Russian Foundation for Basic Research № 18-02-00754

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Держатели документа:
Kirensky Institute of Physics, FRC KSC SB RAS, 660036, Krasnoyarsk, Russia
Ioffe Institute
St. Petersburg State University

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Roginskii, E. M.; Крылова, Светлана Николаевна; IEEE International Symposium on Applications of Ferroelectrics(2019 ; July ; 14-19 ; Lausanne, Switzerland); International Conference on ElectroCeramics(2019 ; July ; 14-19 ; Lausanne, Switzerland); European Meeting on Ferroelectricity(14 ; 2019 ; 14-19 July ; Lausanne, Switzerland); International Workshop on PiezoMEMS(2019 ; July ; 14-19 ; Lausanne, Switzerland)Piezoresponse Force Microscopy Workshop(2019 ; July ; 14-19 ; Lausanne, Switzerland)
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Krylova, S. N.
The structural and optical properties of HoGa3(BO3)4 / S. N. Krylova, A. S. Krylov, E. M. Roginskii // Ab initio modeling of advanced materials (AMM-2019), PSI-K workshop satellite to VII EASTMAG symposium : Abstract book. - 2019. - P. 61

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Держатели документа:
Kirensky Institute of Physics, Krasnoyarsk
Ioffe Institute, Sankt-Petersburg
State University, Sankt-Peterburg, Russia

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Roginskii, E. M.; Крылова, Светлана Николаевна; Российская академия наук; Уральское отделение РАН; Институт физики металлов им. М. Н. Михеева Уральского отделения РАН; Уральский федеральный университет им. первого Президента России Б.Н. ЕльцинаEuro-Asian Symposium "Trends in MAGnetism"(7 ; 2019 ; Sept. ; 8-13 ; Ekaterinburg); "Trends in MAGnetism", Euro-Asian Symposium(7 ; 2019 ; Sept. ; 8-13 ; Ekaterinburg); Ab initio modeling of advanced materials, PSI-K workshop satellite to EASTMAG symposium(2 ; 2019 ; Sept. ; 10-13 ; Ekaterinburg)
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Lattice dynamics and baric behavior of phonons in Hg2Cl2 crystals at high hydrostatic pressures / E. M. Roginskii [et al.] // Bull. Russ. Acad. Sci. Phys. - 2016. - Vol. 80, Is. 9. - P. 1033-1037, DOI 10.3103/S1062873816090409. - Cited References: 12 . - ISSN 1062-8738
Кл.слова (ненормированные):
Chlorine compounds -- Crystal lattices -- Density functional theory -- Hydraulics -- Hydrostatic pressure -- Inorganic compounds -- Density functionals -- High hydrostatic pressure -- Intermolecular interactions -- Orthorhombic phase -- Phonon spectrum -- Range dispersion -- Structural phase transition -- Theoretical modeling -- Phonons
Аннотация: A theoretical model based on long-range dispersion corrections of the charge density functional is proposed for model Hg2Cl2 calomel crystals, typical representatives of molecular inorganic compounds where the intermolecular interaction is found to play an important role. This model successfully describes the electronic state and the phonon spectrum of the above crystal, predicts the earlier unstudied phase transition at high hydrostatic pressure. Study of the baric behavior of the phonon spectrum with Raman spectroscopy observes the soft mode in the low-symmetry orthorhombic phase with the frequency softening as the pressure rises. Pressures above 9 GPa considerably transform the Raman spectra, indicating a structural phase transition. © 2016, Allerton Press, Inc.

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Публикация на русском языке Динамика решеток и барическое поведение фононов в кристаллах Hg2Cl2 при высоких гидростатических давлениях [Текст] / Е. М. Рогинский [и др.] // Изв. РАН. Сер. физ. - 2016. - Т. 80 № 9. - С. 1132-1136

Держатели документа:
Ioffe Physicotechnical Institute, Russian Academy of Sciences, St. Petersburg, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
St. Petersburg State University, St. Petersburg, Russian Federation

Доп.точки доступа:
Roginskii, E. M.; Krylov, A. S.; Крылов, Александр Сергеевич; Markov, Y. F.; Smirnov, M. B.
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    Low-temperature phase transitions in ANLT4.5 ceramics / A. N. Vtyurin, A. S. Krylov, S. N. Krylova [et al.] // Materials Science and Nanotechnology (MSN-2023) : abstract book of International conference / Ural Federal University; org. com. A. N. Vtyurin et al. - Ekaterinburg, 2023. - Ст. 117. - P. 28. - Cited References: 5 . - ISBN 978-5-9500624-6-9
   Перевод заглавия: Низкотемпературные фазовые переходы в керамике ANLT4.5

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Держатели документа:
Kirensky Institute of Physics SB RAS
Siberian Federal University
Ioffe Physical-Technical Institute RAS
Intl. Center for Dielectric Research, Xi'an Jiaotong University, 710049, Xi'an, China

Доп.точки доступа:
Vtyurin, A. N. \org. com.\; Втюрин, Александр Николаевич; Vtyurin, A. N.; Krylov, A. S.; Крылов, Александр Сергеевич; Krylova, S. N.; Крылова, Светлана Николаевна; Roginskii, E. M.; Li, J.; Tian, Y.; Wei, X.; Уральский Федеральный университет им. Первого Президента России Б.Н. Ельцина; Ural Federal University; "Materials science and nanotechnology", International conference(2023 ; Aug. 27-30 ; Ekaterinburg)
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    Negative thermal expansion in the polymorphic modification of double sulfate β-AEu(SO4)2 (A–Rb+, Cs+) / Yu. G. Denisenko, M. S. Molokeev, X. Jiang [et al.] // Inorg. Chem. - 2023. - Vol. 62, Is. 31. - P. 12423-12433, DOI 10.1021/acs.inorgchem.3c01624. - Cited References: 71. - The work was partly carried out within the framework of the Strategic Academic Leadership Program ″Priority-2030″ for the Siberian Federal University, Tyumen State University, Kazan Federal University and the state assignment of Kirensky Institute of Physics. The calculations were performed in part using facilities of JSCC supercomputer center of RAS . - ISSN 0020-1669. - ISSN 1520-510X
   Перевод заглавия: Отрицательное термическое расширение при полиморфной модификации двойного сульфата бета-AEu(SO4)2 (A–Rb+, Cs+)
Аннотация: New polymorphic modifications of double sulfates β-AEu(SO4)2 (A–Rb+, Cs+) were obtained by the hydrothermal method, the structure of which differs significantly from the monoclinic modifications obtained earlier by solid-state methods. According to single-crystal diffraction data, it was found that the compounds crystallize in the orthorhombic system, space group Pnna, with parameters β-RbEu(SO4)2: a = 9.4667(4) Å, b = 13.0786(5) Å, c = 5.3760(2) Å, V = 665.61(5) Å3; β-CsEu(SO4)2: a = 9.5278(5) Å, b = 13.8385(7) Å, c = 5.3783(3) Å, V = 709.13(7) Å3. The asymmetric part of the unit cell contains one-half Rb+/Cs+ ion, one-half Eu3+ ion, both in special sites, and one SO42– ion. Both compounds exhibit nonlinear negative thermal expansion. According to the X-ray structural analysis and theoretical calculations, the polarizing effect of the alkali metal ion has a decisive influence on the demonstration of this phenomenon. Experimental indirect band gaps of β-Rb and β-Cs are 4.05 and 4.11 eV, respectively, while the direct band gaps are 4.48 and 4.54 eV, respectively. The best agreement with theoretical calculations is obtained using the ABINIT package employing PAW pseudopotentials with hybrid PBE0 functional, while norm-conserving pseudopotentials used in the frame of CASTEP code and LCAO approach in the Crystal package gave worse agreement. The properties of alkali ions also significantly affect the luminescent properties of the compounds, which leads to a strong temperature dependence of the intensity of the 5D0 → 7F4 transition in β-CsEu(SO4)2 in contrast to much weaker dependence of this kind in β-RbEu(SO4)2.

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Держатели документа:
Institute of Inorganic and Analytical Chemistry, Justus-Liebig-University Gießen, Heinrich-Buff-Ring 17, Gießen 35392, Germany
Regional Center ″New Generation″, Physics and Mathematics School of the Tyumen Region, Tyumen 625051, Russia
Department of Science and Innovation, Tyumen State University, Tyumen 625003, Russia
Laboratory of Crystal Physics, Kirensky Institute of Physics Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Department of Engineering Physics and Radioelectronic, Siberian Federal University, Krasnoyarsk 660041, Russia
Department of Physics, Far Eastern State Transport University, Khabarovsk 680021, Russia
Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China
Laboratory of Coherent Optics, Kirensky Institute of Physics Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Institute of Nanotechnology, Spectroscopy and Quantum Chemistry, Siberian Federal University, Krasnoyarsk 660041, Russia
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
School of Engineering and Construction, Siberian Federal University, Krasnoyarsk 660041, Russia
Solid State Spectroscopy Department, Ioffe Institute, St. Petersburg 194021, Russia
Chemistry Institute, Kazan Federal University, Kazan 420008, Russia
Department of Inorganic and Physical Chemistry, Tyumen State University, Tyumen 625003, Russia
Laboratory of the Chemistry of Rare Earth Compounds, Institute of Solid State Chemistry, UB RAS, Yekaterinburg 620137, Russia
Center for Materials Research (LaMa), Justus-Liebig-University of Giessen, Gießen 35392, Germany

Доп.точки доступа:
Denisenko, Yu. G.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Jiang, X.; Sedykh, A. E.; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Roginskii, E. M.; Zhernakov, M. A.; Heuler, D.; Seuffert, M.; Lin, Zh.; Andreev, O. V.; Muller-Buschbaum, K.
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10.

Optical properties of the HoGa3(BO3)4 crystal: experiment and ab initio calculation / S. N. Krylova, A. S. Aleksandrovsky, E. M. Roginskii [et al.] // Ferroelectrics. - 2020. - Vol. 559, Is. 1. - P. 135-140, DOI 10.1080/00150193.2020.1722015. - Cited References: 22. - This work was supported by the Russian Foundation for Basic Research (grant No 18-02-00754) . - ISSN 0015-0193
Кл.слова (ненормированные):
HoGa3(BO3)4 -- ab initio calculation -- absorption spectrum -- band structure
Аннотация: Single crystal of HoGa3(BO3)4 has been grown using solution-melt synthesis. The optical band gap determined from the measured absorption spectrum is due to direct allowed transition and equals to 4.14 eV. The optical properties of this crystal are calculated by the plane-wave pseudo-potential method based on density functional theory. The structure of the crystal has been optimized. The electronic structure of HoGa3(BO3)4 is calculated. The experimental and theoretical fundamental absorption spectra are compared. The calculated bandgap is in good agreement with the experimental data.

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Держатели документа:
Kirensky Institute of Physics Federal Research Center KSC SB RAS, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
Ioffe Institute, St. Petersburg, Russian Federation
St. Petersburg State University, St. Petersburg, Russian Federation
Moscow Institute of Physics and Technology, Dolgoprudny, Russian Federation

Доп.точки доступа:
Krylova, S. N.; Крылова, Светлана Николаевна; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Roginskii, E. M.; Krylov, A. A.; Gudim, I. A.; Гудим, Ирина Анатольевна; Vtyurin, A. N.; Втюрин, Александр Николаевич
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