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Ordering processes and phase transitions in ammonium-containing crystals of A2BWO3F3 elpasolites – com?parative Raman and infrared study [Text] / A. N. Vtyurin, A. S. Krylov [et al.] // The 6th International Seminar on Ferroelastics Physics (ISFP-6) : Voronezh, September 22–25, 2009. - P23

Доп.точки доступа:
Vtyurin, A.N.; Krylov, A.S.; Gerasimova, Ju.V.; Ivanenko, A.A.; Shestakov, N.P.; Laptash, N.M.; International Seminar on Ferroelastic Physics(6 ; 2009 ; Sept. ; 22-25 ; Voronezh)
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Raman spectroscopy of Wadsley phases of vanadium oxide / P. Shvets, A. Krylov, K. Maksimova, A. Goikhman // J. Raman Spectrosc. - 2024. - Vol. 55, Is. 4. - P. 445-458, DOI 10.1002/jrs.6644. - Cited References: 133. - This work was prepared with support from the Ministry of Science and Higher Education of the Russian Federation (project FZWM-2020-0008) . - ISSN 0377-0486. - ISSN 1097-4555
Кл.слова (ненормированные):
phase transitions -- V3O7 -- V4O9 -- V6O13 -- VO2 (B)
Аннотация: We summarize the current knowledge on crystal structures, synthesis, applications, and Raman spectroscopy of Wadsley phases of vanadium oxide, including VO2 (B), V6O13, V4O9, V3O7, and V2O5. While these oxides have garnered significant attention for potential energy storage applications and have been studied for decades, there remains inconsistency in data regarding their characteristic Raman spectra. To address this, we synthesized a series of Wadsley phases by physical vapor deposition of amorphous vanadium oxide films and subsequent annealing in a controlled environment. X-ray diffraction studies confirmed the formation of VO2 (B), V6O13, V4O9, and V3O7. We meticulously measured the room-temperature Raman spectra of these phases, offering robust reference data for the easy identification of vanadium oxides in unknown samples. Finally, we studied low-temperature phase transitions in VO2 (B) and V6O13.

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Держатели документа:
Research and Educational Center “Functional Nanomaterials”, Immanuel Kant Baltic Federal University, Kaliningrad, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Shvets, P.; Krylov, A. S.; Крылов, Александр Сергеевич; Maksimova, K.; Goikhman, A.
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Temperature Raman study of Li4Ti5O12 and ambiguity in the number of its bands / A. A. Nikiforov, A. S. Krylov, S. N. Krylova [et al.] // J. Raman Spectrosc. - 2024. - Vol. 55, Is. 3. - P. 406-415, DOI 10.1002/jrs.6641. - Cited References: 51. - The research was funded by the Russian Science Foundation (project No 22-22-00350, https://rscf.ru/project/22-22-00350) . - ISSN 0377-0486. - ISSN 1097-4555
Кл.слова (ненормированные):
defects -- distortions -- lithium titanate -- lithium titanium oxide -- spinel structure
Аннотация: The two primary physical methods for identifying lithium titanate, a negative electrode material used commercially, are X-Ray diffraction and Raman spectroscopy. Although there are many publications on this topic, they are focused mainly on chemistry, so there are still some points that require clarification from a physical and methodological point of view. Difference of experimentally observed and theoretically predicted Raman spectra was explained through a combination of experiments and computations. The work comprises experiments and computations to explain why there are different numbers of predicted and observed Raman-active bands. Our low-temperature study and the analysis of thermal shifts during heating led us to conclude that the approach with surplus bands is advantageous and we recommend using major F2g band shifts to estimate the sample heating.

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Держатели документа:
Institute of Natural Sciences and Mathematics, Ural Federal University, Ekaterinburg, Russia
L.V. Kirensky Institute of Physics SB RAS, Krasnoyarsk, Russia
Independent Researcher, Ekaterinburg, Russia

Доп.точки доступа:
Nikiforov, A. A.; Krylov, A. S.; Крылов, Александр Сергеевич; Krylova, S. N.; Крылова, Светлана Николаевна; Gorshkov, V. S.; Pelegov, D. V.
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Analyzing the symmetry of the Raman spectra of crystals according to angular dependences / E. V. Golovkina, S. N. Krylova, A. N. Vtyurin, A. S. Krylov // Bull. Russ. Acad. Sci. Phys. - 2024. - Vol. 88, Is. 5. - P. 773-778, DOI 10.1134/S1062873824706573. - Cited References: 32. - This work was supported by the Russian Foundation for Basic Research, project no. 21-52-12018. The authors are grateful to Dr. Irena Senkovska for providing our DUT-8(Ni) samples . - ISSN 1062-8738. - ISSN 1934-9432
Кл.слова (ненормированные):
angular dependences of Raman scattering -- metal–organic framework crystals
Аннотация: The authors propose a way of reconstructing the Raman tensor by studying the angular dependences of the intensities of the Raman lines of unoriented microcrystals. The technique is verified using familiar calomel Hg2Cl2 crystals. It is shown that the lines on DUT-8 (Ni) crystals indicating phases with open and closed pores have different types of symmetries. The technique can be used to reconstruct the Raman tensor for any unoriented crystalline sample.

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Держатели документа:
Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, 660036, Krasnoyarsk, Russia
Siberian Federal University, 660041, Krasnoyarsk, Russia

Доп.точки доступа:
Golovkina, E. V.; Головкина, Елена Вячеславовна; Krylova, S. N.; Крылова, Светлана Николаевна; Vtyurin, A. N.; Втюрин, Александр Николаевич; Krylov, A. S.; Крылов, Александр Сергеевич
}
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    Solid state synthesis, structural, DFT and spectroscopic analysis of EuAl3(BO3)4 / A. S. Oreshonkov, A. S. Aleksandrovsky, O. D. Chimitova [et al.] // Mater. Chem. Phys. - 2024. - Vol. 320. - Ст. 129400, DOI 10.1016/j.matchemphys.2024.129400. - Cited References: 55. - The work was carried out within the state assignment No FWES-2024-0003 of Kirensky Institute of Physics. This work was partially supported by the state order of BINM SB RAS (0273-2021-0008). The samples for this research were synthesized using equipment of the CCU BINM SB RAS. The reflectance spectrum was obtained at the Center for Optical and Laser Materials Research of Research park of St. Petersburg State University. The SEM measurements were performed at Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS" . - ISSN 0254-0584. - ISSN 1879-3312
   Перевод заглавия: Твердофазный синтез, структурный, квантово-химический (DFT) и спектроскопический анализ EuAl3(BO3)4
Кл.слова (ненормированные):
EuAl(BO) -- Huntite -- X-ray diffraction -- SEM -- DFT -- Charge transfer -- Raman -- Infrared -- Luminescence
Аннотация: Huntite-like borates are versatile and promising materials with wide range of applications in frequency conversion, UV light generation, lighting, displays, quantum information storage, and more, demonstrated by their various properties and uses in scientific research. In this work, EuAl3(BO3)4 powder was prepared through multi-stage solid-state reaction method using high-purity starting reagents: Eu2O3, Al2O3 and H3BO3, considering a 20 wt% excess of H3BO3 to compensate for B2O3 volatilization. Obtained samples undergo several treatments at varying temperatures and their phase purity is subsequently verified through powder X-ray diffraction analysis. The scanning electron microscopy reveals that resulting EuAl3(BO3)4 powder consists of granules exhibiting irregular morphologies with dimensions of 0.5–8 μm. The electronic band structure of EuAl3(BO3)4, calculated using the GGA PBE method, reveals f-states of Eu near 4 eV. These states do not produce emphasized peaks on simulated absorbance spectra. Using of DFT + U for the f-states of Eu pushed up f-bands above 6 eV and the charge transfer from p-O to d-Eu was obtained (Egdirect = 5.63 eV, Egindirect = 5.37 eV using Ueff = 4 eV). The variation of Ueff has a weak influence on the position of the bottom of the conduction band. The experimental bandgaps of EuAl3(BO3)4 crystalline powder, both direct and indirect, are found to be 3.96 and 3.67 eV, correspondingly. These values are lower than theoretical values what is associated with limitations of DFT calculations involving f electrons. The Raman spectrum of EuAl3(BO3)4 powder is discussed, detailing the contributions of different ions to specific spectral bands. Investigation of high-resolution luminescence spectra shows the possibility to estimate the content of defects by the testing the violation of the prohibition of ultranarrow 5D0 → 7F0 line that is forbidden in the ideal crystalline structure of trigonal EuAl3(BO3)4.

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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 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 Oxide Systems, Baikal Institute of Nature Management, SB RAS, Ulan-Ude, 670047, Russia
Center for Optical and Laser Materials Research, Saint-Petersburg State University, Saint-Petersburg, 199034, Russia
Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, Moscow, 119334, Russia
Plekhanov Russian University of Economics, Moscow, 117997, Russia
Moscow Institute of Physics and Technology, Dolgoprudny, 141700, 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 Molecular Electronics, Federal Research Center Krasnoyarsk Science Center of the Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk, 660036, Russia
Institute of Fundamental Biology and Biotechnology, Siberian Federal University, Krasnoyarsk, 660041, Russia

Доп.точки доступа:
Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Chimitova, O.D.; Pankin, D.V.; Popov, Z.I.; Sukhanova, E.V.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Adichtchev, S.V.; Pugachev, A.M.; Nemtsev, I. V.; Немцев, Иван Васильевич
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The relationship between the structural characteristics of α-Fe2O3 catalysts and their lattice oxygen reactivity regarding hydrogen / N. Kirik, A. Krylov, A. Boronin [et al.] // Materials. - 2023. - Vol. 16, Is. 12 : The 15th Anniversary of Materials — Recent Advances in Catalytic Materials. - Ст. 4466, DOI 10.3390/ma16124466. - Cited References: 63. - This work was conducted within the framework of the budget project for the Institute of Chemistry and Chemical Technology of the Siberian Branch of the Russian Academy of Sciences, Federal Research Center KSC SB RAS, No. FWES–2021–0013 . - ISSN 1996-1944
Кл.слова (ненормированные):
α-Fe2O3 -- catalysts -- calcinations -- XRD -- XPS -- Raman spectroscopy characterization -- temperature-programmed reduction
Аннотация: In this paper, the relationship between the structural features of hematite samples calcined in the interval of 800–1100 °C and their reactivity regarding hydrogen studied in the temperature-programmed reaction (TPR-H2) was studied. The oxygen reactivity of the samples decreases with the increasing calcination temperature. The study of calcined hematite samples used X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM), X-ray Photoelectron Spectroscopy (XPS), and Raman spectroscopy, and their textural characteristics were studied also. According to XRD results, hematite samples calcined in the temperature range under study are monophase, represented by the α-Fe2O3 phase, in which crystal density increases with increasing calcination temperature. The Raman spectroscopy results also register only the α-Fe2O3 phase; the samples consist of large, well-crystallized particles with smaller particles on their surface, having a significantly lower degree of crystallinity, and their proportion decreases with increasing calcination temperature. XPS results show the α-Fe2O3 surface enriched with Fe2+ ions, whose proportion increases with increasing calcination temperature, which leads to an increase in the lattice oxygen binding energy and a decrease in the α-Fe2O3 reactivity regarding hydrogen.

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Держатели документа:
Federal Research Center “Krasnoyarsk Science Center of Siberian Branch of the Russian Academy of Sciences”, Institute of Chemistry and Chemical Technology, 50/24, Akademgorodok, 660036 Krasnoyarsk, Russia
Federal Research Center “Krasnoyarsk Science Center of Siberian Branch of the Russian Academy of Sciences”, Kirensky Institute of Physics, 50/38, Akademgorodok, 660036 Krasnoyarsk, Russia
Federal Research Center Boreskov Institute of Catalysis, 5, Ac. Lavrentieva Ave., 630090 Novosibirsk, Russia
Department of Chemistry, 79, Svobodny Ave., Siberian Federal University, 660041 Krasnoyarsk, Russia

Доп.точки доступа:
Kirik, N.; Krylov, A. S.; Крылов, Александр Сергеевич; Boronin, A.; Koshcheev, S.; Solovyov, L.; Rabchevskii, E.; Shishkina, N.; Anshits, A.
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    Magnetic, optical, and thermic properties of SrLnCuSe3 (Ln = Dy, Ho, Er, Tm) compounds / N. N. Habibullayev, N. G. Naumov, A. N. Lavrov [et al.] // Magnetochemistry. - 2023. - Vol. 9, Is. 8. - Ст. 194, DOI 10.3390/magnetochemistry9080194. - Cited References: 36. - The study was funded by the Russian Science Foundation, project No. 23-23-00488 . - ISSN 2312-7481
   Перевод заглавия: Магнитные, оптические и термические свойства соединений SrLnCuSe3 (Ln = Dy, Ho, Er, Tm)
Кл.слова (ненормированные):
single-crystal X-ray diffraction -- Curie–Weiss dependence -- magnetic susceptibility -- effective magnetic momentum -- bandgap -- DFT calculations -- Raman spectrometry -- thermal analysis -- scanning electron microscope
Аннотация: SrLnCuSe3 (Ln = Dy, Ho, Er, Tm) compounds crystallize in the Pnma and Cmcm orthorhombic space group and belong to the Eu2CuS3 and KCuZrS3 structural type, respectively. According to a single-crystal XRD study, the SrTmCuSe3 unit cell parameters are a = 4.0631 (4), b = 13.4544 (14), c = 10.4430 (10) A, and V = 570.88 (10) A3. All the studied SrLnCuSe3 samples in the temperature range of 1.77–300 K demonstrate paramagnetic behavior without any features pointing to magnetic ordering. The measured Curie constants coincide with the values expected for Ln3+ ions with good accuracy, which confirms the stoichiometric composition of the samples and the non-magnetic state of the copper ions, Cu1+ (S = 0). The conducted optical absorption study showed that the polycrystalline SrLnCuSe3 (Ln = Dy, Ho, Er, Tm) samples are semiconductors with a direct bandgap ranging from 2.14 eV to 2.31 eV. Two indirect bandgaps were revealed and explained by the presence of optical transitions to highly dispersive subbands in the conduction band. The compounds demonstrate two reversible phase transitions α⇆β, β⇆γ and an incongruent melting at 1606 K (Dy), 1584 K (Ho), 1634 K (Er), and 1620 K (Tm) associated with the formation of solid solutions of SrSe, Cu2-XSe, and Ln2Se3 binary compounds.

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Держатели документа:
Institute of Chemistry, University of Tyumen, 625003 Tyumen, Russia
Nikolaev Institute of Inorganic Chemistry SB RAS, 630090 Novosibirsk, Russia
Kirensky Institute of Physics, Federal Research Center, KSC, SB RAS, 660036 Krasnoyarsk, Russia
Department of Photonics and Laser Technology, Siberian Federal University, 660036 Krasnoyarsk, Russia
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center, KSC, SB RAS, 660036 Krasnoyarsk, Russia
Laboratory of Theory and Optimization of Chemical and Technological Processes, University of Tyumen, 625003 Tyumen, Russia
Department of Physics, Far Eastern State Transport University, 680021 Khabarovsk, Russia
Department of Physical and Applied Chemistry, Kurgan State University, 640020 Kurgan, Russia
Department of General and Special Chemistry, Industrial University of Tyumen, 625000 Tyumen, Russia
Institute of Solid State Chemistry, UB RAS, 620990 Ekaterinburg, Russia

Доп.точки доступа:
Habibullayev, N. N.; Naumov, N. G.; Lavrov, A.N.; Kuratieva, N. V.; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Palamarchuk, I. V.; Yurev, I. O.; Denisenko, Y. G.; Andreev, O. V.; Zakharova, A. D.
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Density-functional study of the Si/SiO2 interfaces in short-period superlattices: Vibrational states and Raman spectra / M. Smirnov, E. Roginskii, A. Savin [et al.] // Photonics. - 2023. - Vol. 10, Is. 8. - Ст. 902, DOI 10.3390/photonics10080902. - Cited References: 61. - The study was supported by grants from the Russian Science Foundation (project No. 22-22-20021) and the Saint-Petersburg Science Center (project No. 32/2022), using the resources of the Computing Center and the Center for Optical and Laser Materials Research at the Research Park of St. Petersburg State University. - The study was performed using the resources of the Computing Center and the Center for Optical and Laser Materials Research at the Research Park of St. Petersburg State University. The authors thank Konstantin Smirnov for his valuable advice. The calculations were also performed in part using the facilities of the JSCC supercomputer center at RAS and the Konstantinov computational center at the Ioffe Institute . - ISSN 2304-6732
Кл.слова (ненормированные):
silicon -- cristobalite -- interface -- superlattice -- Raman spectra -- DFT modelling
Аннотация: Raman spectroscopy has proven its effectiveness as a highly informative and sensitive method for the nondestructive analysis of layered nanostructures and their interfaces. However, there is a lack of information concerning the characteristic phonon modes and their activity in Si/SiO2 nanostructures. In order to overcome this problem, the phonon states and Raman spectra of several Si/SiO2 superlattices (SL) with layer thicknesses varied within 0.5–2 nm are studied using DFT-based computer modeling. Two types of structures with different interfaces between crystalline silicon and SiO2 cristobalite were studied. A relationship between the phonon states of heterosystems and the phonon modes of the initial crystals was established. Estimates of the parameters of deformation potentials are obtained, with the help of which the shifts of phonon frequencies caused by elastic strains in the materials of the SL layers are interpreted. The dependence of intense Raman lines on the SL structure has been studied. Several ways have been proposed to use this information, both for identifying the type of interface and for estimating the structural parameters. The obtained information will be useful for the spectroscopic characterization of the silicon/oxide interfaces.

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Держатели документа:
Faculty of Physics, Saint-Petersburg State University, Universitetskaya nab. 7/9, Saint-Petersburg 199034, Russia
Laboratory of Spectroscopy of Solid State, Ioffe Institute, Politehnicheskaya St. 26, Saint-Petersburg 194021, Russia
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok St. 50/38, Krasnoyarsk 660036, Russia
School of Engineering and Construction, Siberian Federal University, Svobodny pr. 82, Krasnoyarsk 660041, Russia
Center for Optical and Laser Materials Research, Research Park, Saint-Petersburg State University, Universitetskaya nab. 7/9, Saint-Petersburg 199034, Russia

Доп.точки доступа:
Smirnov, Mikhail; Roginskii, Evgenii; Savin, Aleksandr; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Pankin, Dmitrii
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Shchapova, Yuliya V..
Structural characteristics of radiation-amorphized ZrSiO4:U,Th according to Raman spectroscopy of Boson peak / Yu. V. Shchapova, A. S. Krylov, S. L. Votyakov // J. Raman. Spectrosc. - 2023. - Vol. 54, Is. 6. - P. 662-673, DOI 10.1002/jrs.6526. - Cited References: 66. - The study was carried out within IGG UB RAS State assignment, registration number 123011800012-9 (YVS and SLV). The authors thank Dmitry Zamyatin for performing electron probe microanalysis of zircon chemical composition. The authors are grateful to Olga Galakhova for X-ray diffraction measurements. The equipment of the «Geoanalitik» shared research facilities of the IGG UB RAS was used, the re-equipment and comprehensive development of which is financially supported by the grant of the Ministry of Science and Higher Education of the Russian Federation, Agreement No. 075-15-2021-680 (YVS and SLV). The temperature Raman experiments were performed in the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center ‘Krasnoyarsk Science Center SB RAS’ . - ISSN 0377-0486. - ISSN 1097-4555
Кл.слова (ненормированные):
amorphous-crystalline structure -- Boson peak -- radiation damage -- zircon
Аннотация: The structure of the amorphous fraction and the tensile-compressive stressesin amorphous-crystalline radiation-damaged zircon ZrSiO:U,Th depending on radiation dose and temperature (8–350 K) are investigated according to Raman spectroscopy of Boson peak for the first time. The Boson peak at 60–70 cm-1 associated with localized phonon states in the amorphous fraction (fa) is recorded at low temperatures (T ˂ 100 K) for samples with fa ˂ 30% and over the entire temperature range 8–350 K for fa ˃ 70%. The wider localized states distribution in the latter case is considered as a sign of the amorphous phase structure evolution with an increase in radiation dose. The estimates of anatomic correlation radius based on the Ioffe–Regel criterion are similar to those in glasses, Rc2:0 – 2:3 nm. The monotonic increase in Rc value during heating of zircon with fa ˃ 70% is governed by thermal expansion of the percolating amorphous fraction. The nonmonotonic variations of the Rc value in zircon with fa ˂ 30% is determined by the stresses in the amorphous fraction due to the mismatch in thermal expansion coefficient (CTE) and elastic moduli of the amorphous and crystalline phases depending on temperature; a change in the sign of the crystalline fraction CTE at 30 K is assumed. The Boson peak disappearance at 100 K in zircon with fa ˂ 30% during heating conforms to with the violation of the phonon localization as a consequence of amorphous fraction contraction and partial ordering. The data obtained are important for predicting the thermal and mechanical properties of heterogeneous radiation-damaged materials and nanocomposites.

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Держатели документа:
Zavaritsky Institute of Geology and Geochemistry of the Ural Branch of the Russian Academy of Sciences,Yekaterinburg, Russia
Ural Federal University named after the first President of Russia B. N. Yeltsin,Yekaterinburg, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS,Krasnoyarsk, Russia

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Votyakov, Sergei L.
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10.

    Structural, spectroscopic, electric and magnetic properties of new trigonal K5FeHf(MoO4)6 orthomolybdate / V. Grossman, V. Atuchin, B. G. Bazarov [et al.] // Molecules. - 2023. - Vol. 28, Is. 4. - Ст. 1629, DOI 10.3390/molecules28041629. - Cited References: 82. - This work was supported by the state order of BINM SB RAS (0273-2021-0008), IIC (121031700318-8), ISP (FWGW-2022-0006) and the Russian Science Foundation (21-19-00046). The research was granted by the Government of the Russian Federation (075-15-2022-1132) . - ISSN 1420-3049
   Перевод заглавия: Структурные, спектроскопические, электрические и магнитные свойства нового тригонального K5FeHf(MoO4)6 ортомолибдата
Кл.слова (ненормированные):
ternary molybdate -- phase relations -- crystal structure -- Raman -- electronic structure -- magnetic properties
Аннотация: A new multicationic structurally disordered K5FeHf(MoO4)6 crystal belonging to the molybdate family is synthesized by the two-stage solid state reaction method. The characterization of the electronic and vibrational properties of the K5FeHf(MoO4)6 was performed using density functional theory calculations, group theory, Raman and infrared spectroscopy. The vibrational spectra are dominated by vibrations of the MoO4 tetrahedra, while the lattice modes are observed in a low-wavenumber part of the spectra. The experimental gap in the phonon spectra between 450 and 700 cm−1 is in a good agreement with the simulated phonon density of the states. K5FeHf(MoO4)6 is a paramagnetic down to 4.2 K. The negative Curie–Weiss temperature of −6.7 K indicates dominant antiferromagnetic interactions in the compound. The direct and indirect optical bandgaps of K5FeHf(MoO4)6 are 2.97 and 3.21 eV, respectively. The K5FeHf(MoO4)6 bandgap narrowing, with respect to the variety of known molybdates and the ab initio calculations, is explained by the presence of Mott-Hubbard optical excitation in the system of Fe3+ ions.

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Держатели документа:
Laboratory of Oxide Systems, Baikal Institute of Nature Management, SB RAS, Ulan-Ude 670047, Russia
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090, Russia
Department of Applied Physics, Novosibirsk State University, Novosibirsk 630090, Russia
Research and Development Department, Kemerovo State University, Kemerovo 650000, Russia
Department of Industrial Machinery Design, Novosibirsk State Technical University, Novosibirsk 630073, Russia
R&D Center “Advanced Electronic Technologies”, Tomsk State University, Tomsk 634034, Russia
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
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
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Laboratory of Crystal Chemistry, Institute of Inorganic Chemistry, SB RAS, Novosibirsk 630090, Russia
Institute of Chemistry and Chemical Technology, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Department of Physics, Far Eastern State Transport University, Khabarovsk 680021, Russia
School of Engineering and Construction, Siberian Federal University, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Grossman, V.; Atuchin, V. V.; Bazarov, B. G.; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Eremin, E. V.; Еремин, Евгений Владимирович; Krylov, A. S.; Крылов, Александр Сергеевич; Kuratieva, N.; Bazarova, J. G.; Maximov, N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Pervukhina, N.; Shestakov, N. P.; Шестаков, Николай Петрович
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