Труды сотрудников института физики

/ M. B. Smirnov [et al.] // J. Phys. Chem. C. - 2015. - Vol. 119, Is. 36. - P. 20801-20809, DOI 10.1021/acs.jpcc.5b05540. - Cited References: 36. - This work was supported by the international collaboration program between the Centre National de la Recherche Scientifique (CNRS) of France and the Russian Foundation for Basic Research (RFBR), LIBASTRAM CNRS Project 6094, and RFBR Grant 13-03-91052. . - ISSN 1932-7447РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary

Аннотация: Structure, electronic states, and vibrational dynamics of γ-LiV2O5 were studied by combined use of quantum-chemical calculations and Raman spectroscopy. The spin-polarized DFT+U calculations correctly mimic the structural changes induced by the Li intercalation into the V2O5 framework. The analysis of the density of electronic states shows that the electrons of Li atoms are transferred to the Vb atoms and are aligned in ferromagnetic order. The charge distribution in the system reflects the change of valence state of the Vb atoms from 5+ to 4+, and it is in line with changes of Vb–O bond lengths. The calculated Raman spectrum of the γ-LiV2O5 structure is in line with the experimental Raman spectra that allows a reliable assignment of all prominent Raman peaks. Comparison of the spectra of γ-LiV2O5 and γ'-V2O5 indicates spectral signatures of structural changes induced by the Li insertion into the γ'-V2O5 lattice. Results of the study present the opportunity of using Raman spectroscopy for characterization of structural modifications of the vanadate framework upon intercalation of guest species.

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Держатели документа:
Faculty of Physics, St. Petersburg State University, Petrodvorets, St. Petersburg, Russian Federation
Ioffe Physical Technical Institute, Polytekhnicheskaya 26, St. Petersburg, Russian Federation
Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, Dubna, Russian Federation
Laboratoire de Spectrochimie Infrarouge et Raman, UMR 8516 CNRS-, Universite de Lille, Sciences et Technologies, Villeneuve dAscq, France
Institut de Chimie et des Materiaux Paris Est, ICMPE/GESMAT, UMR 7182 CNRS-, Universite Paris Est-Creteil, 2 rue Henri Dunant, Thiais, France
Kirensky Institute of Physics, Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Smirnov, M. B.; Roginskii, E. M.; Kazimirov, V. Y.; Smirnov, K. S.; Baddour-Hadjean, R.; Pereira-Ramos, J. P.; Zhandun, V. S.; Жандун, Вячеслав Сергеевич

/ Е. М. Рогинский, А. С. Крылов, Ю. Ф. Марков // Наноматер. и нанострукт. - XXI век. - 2015. - Т. 6, № 2. - С. 21-27. - Библиогр.: 12 . - ISSN 2225-0999
   Перевод заглавия: Ab initio approaches used by phase transition study and phonons pressure behaviour in molecular crystals
Аннотация: При изучении барического поведения фононного спектра кристаллов Hg2Cl2 были предсказаны теоретически и обнаружены экспериментально в низкосимметричной, ромбической фазе мягкие моды из различных высокосимметричных точек зоны Бриллюэна (ЗБ), частоты которых уменьшается при повышении давления. В раман спектрах наблюдается мягкий фонон, который смягчается вплоть до критического давления c = 9,2 ГПа, выше которого полностью исчезает, что свидетельствует в пользу второго структурного фазового перехода, обнаруженного в настоящей работе, в кристаллах Hg2Cl2. Показано, что в случае молекулярных или квазимолекулярных кристаллов для корректного описания электронной структуры важно учитывать дисперсионные дальнодействующие поправки функционала зарядовой плотности.
Under the study of phonon spectra pressure behaviour of Hg2Cl2 crystals the soft modes at the set of high-symmetry Brillouin zone(BZ) points was predicted theoretically and observed experimentally. The frequency of soft modes reduces under pressure. In the raman spectra soft mode at the center of BZ was observed and studied. The frequency of soft mode decrease at the hydrostatic pressure up to P c = 9.2 GPa and disappears at higher pressure in spectra. Such changes in spectra points to the existence of the second phase transition observed in the present work. It was shown that in the case of molecular crystals the long-range dispersion corrections of the electron density functional is required for a proper electronic structure description.

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

Доп.точки доступа:
Крылов, Александр Сергеевич; Krylov, A. S.; Марков, Ю. Ф.; Markov Yu. F; Roginskii E. M.

/ Е. М. Рогинский [и др.] // The Eighth Int. Sem. on Ferroelastic Phys. : book of abstracts. - 2015. - P. 16. - Библиогр.: 3 назв.



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

Доп.точки доступа:
Рогинский, Е. М.; Roginskii E. M.; Крылов, Александр Сергеевич; Krylov, A. S.; Марков, Ю. Ф.; Markov Yu. F; Смирнов, М. Б.; International seminar on ferroelastic physics(8 ; 2015 ; sept. ; 14-16 ; Voronezh); Международный семинар по физике сегнетоэластиков(8(13) ; 2015 ; сент. ; 13-16 ; Воронеж); Российская академия наук; Воронежский государственный технический университет

/ 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
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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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.

/ A. S. Oreshonkov [et al.] // J. Phys.: Condens. Matter. - 2018. - Vol. 30, Is. 25. - Ст. 255901, DOI 10.1088/1361-648X/aac452. - Cited References: 39. - The reported study was funded by RFBR according to the research project No. 17-52-53031 and 16-02-00102. It was partially supported by the Ministry of Education and Science of the Russian Federation and the 'Krasnoyarsky regional fund of scientific support and scientific-technical activity'. The computations were performed using facilities of the Computational Centre of the Research Park of St. Petersburg State University. . - ISSN 0953-8984. - ISSN 1361-648XРУБ Physics, Condensed Matter

Аннотация: Crystal structure of LaF3 single crystal is refined in tysonite-type trigonal unit cell P c1 using density functional theory calculations and Raman spectroscopy. It is shown that trigonal structure with P c1 space group is more energy-efficient than hexagonal structure with space group P63 cm. Simulated Raman spectra obtained using LDA approximation is in much better agreement with experimental data than that obtained with PBE and PBEsol functionals of GGA. The calculated frequency value of silent mode B 2 in case of hexagonal structure P63 cm was found to be imaginary (unstable mode), thus the energy surface obtains negative curvature with respect to the corresponding normal coordinates of the mode which leads to instability of the hexagonal structure in harmonic approximation. The A 1g line at 214 cm−1 in Raman spectra of LaF3 related to the translation of F2 ions along c axis can be connected with F2 ionic conductivity.

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Держатели документа:
RAS, SB, KSC, Fed Res Ctr,Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660079, Russia.
Ioffe Inst, St Petersburg 194021, Russia.

Доп.точки доступа:
Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Roginskii, E. M.; Krylov, A. S.; Крылов, Александр Сергеевич; Ershov, A. A.; Ершов, Александр Андреевич; Voronov, V. N.; Воронов, Владимир Николаевич; RFBR [17-52-53031, 16-02-00102]; Ministry of Education and Science of the Russian Federation; Krasnoyarsky regional fund of scientific support and scientific-technical activity

/ 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
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.

/ Y. V. Gerasimova [et al.] // J. Raman Spectrosc. - 2018. - Vol. 49, Is. 7. - P. 1230-1235, DOI 10.1002/jrs.5374. - Cited References: 18 . - ISSN 0377-0486
Аннотация: Raman spectra of (NH4)3TiF7 within spectral range 10–3,400 cm−1 at temperatures 8–370 K are recorded, which revealed 2 phase transitions at temperatures T1 = 355 K and T2 = 283 K. First principles calculations of lattice dynamics and assignment of the observed lines to specific vibrational types are performed. The first phase transition is classified as an “order–disorder” one. Manifestation of 97 cm−1 vibration (mixed translational [NH4 + F7]) evidences the creation of the hydrogen bond between ammonium group and free fluorine atom, indicating to reconstructive type of phase transition an T2 = 283 K. The emergence of a large number of vibrational lines in Raman spectra at low temperatures proves symmetry lowering of NH4 tetrahedra with the simultaneous ordering of TiF6 octahedra.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russian Federation
Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Krasnoyarsk, Russian Federation
Institute of Chemistry, Far Eastern Branch of RAS, Vladivostok, Russian Federation
Amirkhanov Institute of Physics, Dagestan Scientific Center of RAS, Makhachkala, Russian Federation
Ioffe Institute, Russian Academy of Sciences, St.-Petersburg, Russian Federation
St.-Petersburg State University, St.-Petersburg, Russian Federation

Доп.точки доступа:
Gerasimova, Y.V.; Герасимова, Юлия Валентиновна; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Laptash, N. M.; Krylov, A. S.; Крылов, Александр Сергеевич; Aliev, A. R.; Roginskii, E. M.

/ 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
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

/ E. M. Roginskii, A. S. Krylov, Y. F. Markov // Tech. Phys. Lett. - 2018. - Vol. 44, Is. 9. - P. 757-760, DOI 10.1134/S1063785018090110. - Cited References: 11. - This study was supported in part by programs no. 1.4 "Urgent Problems of Low-Temperature Physics" and no. 1.8 "Condensed-Matter Physics and New-Generation Materials" of the Presidium of the Russian Academy of Sciences. . - ISSN 1063-7850. - ISSN 1090-6533РУБ Physics, Applied

Аннотация: Raman spectra of model improper ferroelastics (Hg2Br2 crystals) have been analyzed in a wide range of hydrostatic pressures. The baric dependences of the phonon frequencies are obtained. The revealing and anomalous behavior of the soft mode, which is genetically related to the acoustic phonon (ТА1) at the Brillouin zone boundary (point X) of the tetragonal phase, are most interesting. The buildup of the second acoustic phonon (ТА2) from the same point has also been found in the ferroelastic-phase spectra, and its baric behavior has been investigated. The splitting of doubly degenerate phonons of the Eg symmetry has been revealed at fairly high pressures and explained.

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Держатели документа:
Russian Acad Sci, Ioffe Phys Tech Inst, St Petersburg 194021, Russia.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Markov, Yu. F.; Presidium of the Russian Academy of Sciences [1.4, 1.8]

/ 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)

/ 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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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.

/ 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)
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

/ 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)

/ 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)

/ 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)

/ 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
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.

/ 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
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

/ 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.

/ 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)