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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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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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Roginskii, E. M.
Lattice Dynamics and Baric Behavior of Phonons in the Hg2Br2 Model Ferroelastics / E. M. Roginskii, A. S. Krylov, Y. F. Markov // Phys. Solid State. - 2019. - Vol. 61, Is. 2. - P. 187-191, DOI 10.1134/S1063783419020227. - Cited References: 13. - This study was supported by the Presidium of the Russian Academy of Sciences, Programs no. 1.4 “Urgent Problems of Low-Temperature Physics” and no. 1.7 “Physics of Condensed Matter and New-Generation Materials.” The authors are grateful to Yu.E. Kitaev for fruitful discussions. . - ISSN 1063-7834
Аннотация: Raman spectra of Hg2Br2 model improper ferroelastic crystals have been investigated in a wide range of high hydrostatic pressures. Baric dependences of the phonon frequencies have been obtained; of greatest interest are the observed soft mode originating from the slowest TA1 acoustic branch at the Brillouin zone boundary (X point) of the tetragonal phase and the anomalous behavior of this mode. In the ferroelastic phase spectra, the ignition of the second acoustic TA2 from the same point has also been detected and its baric behavior has been studied. Under sufficiently high pressures, splitting of doubly degenerate phonons with the Eg symmetry has been observed and explained. The parameters of the Grüneisen constants have been determined from the baric dependences of the phonon frequencies and discussed.

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Публикация на русском языке Рогинский Е. М. Динамика решеток и барическое поведение фононов в модельных сегнетоэластиках Hg2Br2 [Текст] / Е. М. Рогинский, А. С. Крылов, Ю. Ф. Марков // Физ. тверд. тела. - 2019. - Т. 61 Вып. 2. - С. 325-329

Держатели документа:
Ioffe Institute, St. Petersburg, 194021, Russian Federation
Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Markov, Y. F.
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    Oreshonkov, A. S.
    New candidate to reach Shockley–Queisser limit: The DFT study of orthorhombic silicon allotrope Si(oP32) / A. S. Oreshonkov, E. M. Roginskii, V. V. Atuchin // J. Phys. Chem. Solids. - 2020. - Vol. 137. - Ст. 109219, DOI 10.1016/j.jpcs.2019.109219. - Cited References: 44. - The authors are grateful for the support from RFBR , according to the research projects 18-03-00750 and 18-32-20011 . The computations were performed using the facilities of the Computational Center of the Research Park of St. Petersburg State University. This study was also supported by the Russian Science Foundation (project 19-42-02003 , in part of conceptualization). . - ISSN 0022-3697
   Перевод заглавия: Новый кандидат для достижения предела Шокли-Квайссера: ДФТ исследование орторомбического аллотропа кремния Si(oP32)
Кл.слова (ненормированные):
Silicon -- Allotrope -- Shockley–Queisser limit -- DFT -- Phonon
Аннотация: In the present study, the unit cell parameters and atomic coordinates are predicted for the Pbcm orthorhombic structure of Si(oP32) modification. This new allotrope of silicon is mechanically stable and stable with respect to the phonon states. The electronic structure of Si(oP32) is calculated for LDA and HSE06 optimized structures. The band gap value Eg = 1.361 eV predicted for Si(oP32) is extremely close to the Shockley–Queisser limit and it indicates that the Si(oP32) modification is a promising material for efficient solar cells. The frequencies of Raman and Infrared active vibrations is calculated for allotrope Si(oP32).

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Держатели документа:
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Laboratory of Spectroscopy of Solid State, Ioffe Institute, St. Petersburg, 194021, Russian Federation
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk, 630090, Russian Federation
Functional Electronics Laboratory, Tomsk State University, Tomsk, 634050, Russian Federation
Research and Development Department, Kemerovo State University, Kemerovom, 650000, Russian Federation

Доп.точки доступа:
Roginskii, E. M.; Atuchin, V. V.; Орешонков, Александр Сергеевич
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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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    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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    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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    Structural, electronic and vibrational properties of YAl3(BO3)4 / A. S. Oreshonkov, E. M. Roginskii, N. P. Shestakov [et al.] // Materials. - 2020. - Vol. 13, Is. 3. - Ст. 545, DOI 10.3390/ma13030545. - Cited References: 72. - This research was funded by Russian Foundation for Basic Research (18-03-00750, 18-05-00682 and 18-32-20011). - The computations were performed using the facilities of the Computational Center of the Research Park of St. Petersburg State University. We are grateful to the Center of collective use of FRC KSC SB RAS for the provided equipment namely Bruker Vertex 70V, Emitech K575XD, Hitachi TM3000 and Bruker Smart ApexII. Some parts of the experiments were performed in the multiple-access center “High-Resolution Spectroscopy of Gases and Condensed Matter” in IA&E SBRAS (Novosibirsk, Russia). The experimental part corresponding to Raman measurements was supported by the Ministry of Education and Science of the Russian Federation, grant no AAAA-A17-117052410033-9. The authors thank A.M. Sysoev and V.M. Sventitsky for assistance with sample orientation . - ISSN 1996-1944
   Перевод заглавия: Структурные, электронные и колебательные свойства YAl3(BO3)4
Кл.слова (ненормированные):
YAl3(BO3)4 -- huntite-like structure -- rare-earth alumoborates -- infrared spectra -- monoclinic domains
Аннотация: The crystal structure of YAl3(BO3)4 is obtained by Rietveld refinement analysis in the present study. The dynamical properties are studied both theoretically and experimentally. The experimental Raman and Infrared spectra are interpreted using the results of ab initio calculations within density functional theory. The phonon band gap in the Infrared spectrum is observed in both trigonal and hypothetical monoclinic structures of YAl3(BO3)4. The electronic band structure is studied theoretically, and the value of the band gap is obtained. It was found that the YAl3(BO3)4 is an indirect band gap dielectric material.

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Держатели документа:
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
Laboratory of Spectroscopy of Solid State, Ioffe Institute, St. Petersburg 194021, Russia
Laboratory of Radiospectroscopy and Spintronics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
School of Engineering Physics and Radio Electronics, Siberian Federal University, Krasnoyarsk 660041, Russia
Institute of Automation and Electrometry, Russian Academy of Sciences, Novosibirsk 630090, Russia
Department of Inorganic and Physical Chemistry, Tyumen State University, Tyumen 625003, Russia
Department of General and Special Chemistry, Industrial University of Tyumen, Tyumen 625000, Russia

Доп.точки доступа:
Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Roginskii, E. M.; Shestakov, N. P.; Шестаков, Николай Петрович; Gudim, I. A.; Гудим, Ирина Анатольевна; Temerov, V. L.; Темеров, Владислав Леонидович; Nemtsev, I. V.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Adichtchev, S. V.; Pugachev, A. M.; Denisenko, Yu. G.
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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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10.

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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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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