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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grigorchenko V.M., Molokeev M. S., Oreshonkov A. S., Aleksandrovsky A. S., Kertman A.V., Abulkhaev M.U., Mereshchenko A.S., Yurev I.O., Shulaev N.А., Kamaev D.N., Elyshev A.V., Andreev O.V.
Заглавие : Synthesis and properties of the NdSF compound, phase diagram of the NdF3–Nd2S3 system
Колич.характеристики :9 с
Место публикации : J. Solid State Chem. - 2024. - Vol. 333. - Ст.124640. - ISSN 00224596 (ISSN), DOI 10.1016/j.jssc.2024.124640. - ISSN 1095726X (eISSN)
Примечания : Cited References: 48. - This research was funded by the Tyumen Oblast Government as part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3)The studies ab initio simulation of electron band structure, analysis of optical properties, XRD analysis was partially supported by "Priority-2030" program for the Siberian Federal University, and the state assignment of Kirensky Institute of Physics
Аннотация: The NdF3–Nd2S3 system attracts attention of researchers due to the possibility of using LnSF compounds (Ln = rare earth element) as possible new p- and n-type materials. The samples of this system were synthesized from NdF3 and Nd2S3. The NdSF compound belongs to the PbFCl structural type, P4/nmm space group, unit cell parameters: a = 3.9331(20) Å, c = 6.9081(38) Å. The experimentally determined direct and indirect NdSF bandgaps are equal to 2.68 eV and 2.24 eV. The electronic band structure was calculated via DFT simulation. The NdSF compound melts congruently at T = 1385 ± 10°С, ΔНm = 40.5 ± 10 kJ/mol, ΔS = 24.4 ± 10 J/mol. The NdSF microhardness is 455 ± 10 HV. Five phase transformations in the NdF3–Nd2S3 system were recorded by DSC; their balance equations were derived. The liquidus of the system calculated from the Redlich–Kister equation is fully consistent with the DSC data.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Aleksandrovsky A. S., Chimitova O.D., Pankin D.V., Popov Z.I., Sukhanova E.V., Molokeev M. S., Adichtchev S.V., Pugachev A.M., Nemtsev I. V.
Заглавие : Solid state synthesis, structural, DFT and spectroscopic analysis of EuAl3(BO3)4
Колич.характеристики :10 с
Место публикации : Mater. Chem. Phys. - 2024. - Vol. 320. - Ст.129400. - ISSN 02540584 (ISSN), DOI 10.1016/j.matchemphys.2024.129400. - ISSN 18793312 (eISSN)
Примечания : 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"
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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Вид документа : Статья из журнала
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Автор(ы) : Lim, Chang S., Aleksandrovsky A. S., Molokeev M. S., Oreshonkov A. S., Atuchin V.
Заглавие : Structural and spectroscopic effects of Li+ substitution for Na+ in LixNa1–xCaLa0.5Er0.05Yb0.45(MoO4)3 upconversion scheelite-type phosphors
Место публикации : Crystals. - 2023. - Vol. 13, Is. 2. - Ст.362. - ISSN 20734352 (eISSN), DOI 10.3390/cryst13020362
Примечания : Cited References: 63. - This study was funded by the Research Program through the Campus Research Foundation funded by Hanseo University in 2022 (2022046)
Аннотация: New triple molybdates LixNa1−xCaLa0.5(MoO4)3:Er3+0.05/Yb3+0.45 (x = 0, 0.05, 0.1, 0.2, 0.3) were manufactured successfully using the microwave-assisted sol-gel-based technique (MAS). Their room-temperature crystal structures were determined in space group I41/a by Rietveld analysis. The compounds were found to have a scheelite-type structure. In Li-substituted samples, the sites of big cations were occupied by a mixture of (Li, Na, La, Er, Yb) ions, which provided a linear cell volume decrease with the Li content increase. The increased upconversion (UC) efficiency and Raman spectroscopic properties of the phosphors were discussed in detail. The mechanism of optimization of upconversion luminescence upon Li content variation was shown to be due to the control of excitation/energy transfer channel, while the control of luminescence channels played a minor role. The UC luminescence maximized at lithium content x = 0.05. The mechanism of UC optimization was shown to be due to the control of excitation/energy transfer channel, while the control of luminescence channels played a minor role. Over the whole spectral range, the Raman spectra of LixNa1−xCaLa0.5(MoO4)3 doped with Er3+ and Yb3+ ions were totally superimposed with the luminescence signal of Er3+ ions, and increasing the Li+ content resulted in the difference of Er3+ multiple intensity. The density functional theory calculations with the account for the structural disorder in the system of Li, Na, Ca, La, Er and Yb ions revealed the bandgap variation from 3.99 to 4.137 eV due to the changing of Li content. It was found that the direct electronic transition energy was close to the indirect one for all compounds. The determined chromaticity points (ICP) of the LiNaCaLa(MoO4)3:Er3+,Yb3+ phosphors were in good relation to the equal-energy point in the standard CIE (Commission Internationale de L’Eclairage) coordinates.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grigoriev, Maxim V., Ruseikina, Anna V., Chernyshev, Vladimir A., Oreshonkov A. S., Garmonov, Alexander A., Molokeev M. S., Locke, Ralf J. C., Elyshev, Andrey V., Schleid, Thomas
Заглавие : Single crystals of EuScCuSe3: Synthesis, experimental and DFT investigations
Место публикации : Materials. - 2023. - Vol. 16, Is. 4. - Ст.1555. - ISSN 19961944 (eISSN), DOI 10.3390/ma16041555
Примечания : Cited References: 39. - This research was funded by the Tyumen Oblast Government as part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3). The work was supported by The Ministry of Science and Higher Education of the Russian Federation, project, No. FEUZ-2023-0017
Аннотация: EuScCuSe3 was synthesized from the elements for the first time by the method of cesium-iodide flux. The crystal belongs to the orthorhombic system (Cmcm) with the unit cell parameters a = 3.9883(3) Å, b = 13.2776(9) Å, c = 10.1728(7) Å, V = 538.70(7) Å3. Density functional (DFT) methods were used to study the crystal structure stability of EuScCuSe3 in the experimentally obtained Cmcm and the previously proposed Pnma space groups. It was shown that analysis of elastic properties as Raman and infrared spectroscopy are powerless for this particular task. The instability of EuScCuSe3 in space group Pnma space group is shown on the basis of phonon dispersion curve simulation. The EuScCuSe3 can be assigned to indirect wide-band gap semiconductors. It exhibits the properties of a soft ferromagnet at temperatures below 2 K.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Abulkhaev M. U., Molokeev M. S., Oreshonkov A. S., Aleksandrovsky A. S., Kertman A. V., Kamaev D. N., Trofimova O. V., Elyshev A. V., Andreev O. V.
Заглавие : Properties of GdSF and phase diagram of the GdF3 - Gd2S3 system
Место публикации : J. Solid State Chem. - 2023. - Vol. 322. - Ст.123991. - ISSN 00224596 (ISSN), DOI 10.1016/j.jssc.2023.123991. - ISSN 1095726X (eISSN)
Примечания : Cited References: 44. - The authors of the article are grateful to P.P. Fedorov for valuable critical comments on the manuscriptThis research was funded by the Tyumen Oblast Government, as a part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3)
Аннотация: The objectives of this study were to refine the phase diagram of the GdF3-Gd2S3 system and to calculate their liquidus, and to synthesize GdSF and to study their properties. The GdSF compound (ST PbFCl, P4/nmm, a (Å) 3.83006(17), c (Å) 6.8529(3), has an optical band gap for a direct interband transition of 2.56 eV and is characterized by a pronounced increase in the Kubelka-Munk function in the region of this transition. Direct optical bandgap of GdSF is measured to be equal to 2.77 eV. Two indirect bandgaps are detected to be 1.54 and 2.4 eV. Meta-GGA simulations of band structure predicting 1.481 eV direct bandgap of GdSF are in good agreement with these features of the experimental absorption spectrum. To explain this complicated case, we argue that formally direct optical transitions to highly dispersive subbands contribute not to direct but to indirect bandgaps measured by Tauc analysis. The GdSF compound melts incongruently with the formation of a melt and γ-Gd2S3 compound at t = 1280 ± 2°С, ΔН = 40.6 ± 2.8 kJ/mol, ΔS = 26.1 ± 1.8 J/mol∗K. The eutectic has a composition of 13 mol.% Gd2S3 (0.74 GdF3 + 0.26 GdSF), the melting characteristics of the eutectic are 1182 ± 2°С, ΔН = 36.2 ± 2.5 kJ/mol, ΔS = 24.9 ± 1.7 J/mol∗K. In the system GdF3 - Gd2S3 the balance equations for five phase transformations recorded by the DSC method were compiled. Convergence was achieved in the liquidus of the system constructed according to DSC data and calculated with the use of the Redlich-Kister equation.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sukhanova E.V., Sagatov N., Oreshonkov A. S., Gavryushkin P.N., Popov Z.I.
Заглавие : Novel Janus 2D structures of XMoY (X, Y = O, S, Se, Te) composition for solar hydrogen production
Место публикации : Int. J. Hydrog. Energy. - 2023. - Vol. 48, Is. 38. - P.14226-14237. - ISSN 03603199 (ISSN), DOI 10.1016/j.ijhydene.2022.12.286. - ISSN 18793487 (eISSN)
Примечания : Cited References: 97. - The authors acknowledge financial support from Russian Science Foundation (№ 21-73-20183). The authors are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences and to the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources
Аннотация: The successful fabrication of H-phase Janus transition metal dichalcogenides (TMDs) has received considerable interest due to its great potential in photocatalytic applications. Here, new A′-XMoY (X/Y = O, S, Se, Te) Janus-type structures belonging to the family of TMDs were theoretically investigated for the first time in terms of photocatalytic water splitting via DFT calculations. For all compounds, the Raman spectra were calculated. The SMoO, SeMoO, SMoSe, SMoTe and SeMoTe compounds are dynamically stable and are semiconductors. Among all considered structures SMoTe is the most promising candidate for solar hydrogen production because valence and conduction bands perfectly engulf the redox potentials of water at both neutral and acidic media, opposite to SMoSe, SMoO, SeMoO suitable only in the acidic media, and SeMoTe – in the neutral media. Moreover, A′-SMoTe demonstrates the outstanding values of the solar-to-hydrogen (STH) conversion efficiencies of 54.0 and 67.1 for neutral and acidic media.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sukhanova, Ekaterina V., Sagatov, Nursultan E., Oreshonkov A. S., Gavryushkin, Pavel N., Popov, Zakhar I.
Заглавие : Halogen-doped Chevrel phase Janus monolayers for photocatalytic water splitting
Место публикации : Nanomaterials. - 2023. - Vol. 13, Is. 2. - Ст.368. - ISSN 20794991 (eISSN), DOI 10.3390/nano13020368
Примечания : Cited References: 85. - The authors acknowledge financial support from the Russian Science Foundation (no. 21-73-20183)
Аннотация: Chevrel non-van der Waals crystals are promising candidates for the fabrication of novel 2D materials due to their versatile crystal structure formed by covalently bonded (Mo6X8) clusters (X–chalcogen atom). Here, we present a comprehensive theoretical study of the stability and properties of Mo-based Janus 2D structures with Chevrel structures consisting of chalcogen and halogen atoms via density functional theory calculations. Based on the analysis performed, we determined that the S2Mo3I2 monolayer is the most promising structure for overall photocatalytic water-splitting application due to its appropriate band alignment and its ability to absorb visible light. The modulated Raman spectra for the representative structures can serve as a blueprint for future experimental verification of the proposed structures.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grossman V., Atuchin V. V., Bazarov B. G., Aleksandrovsky A. S., Eremin E. V., Krylov A. S., Kuratieva N., Bazarova J. G., Maximov N., Molokeev M. S., Oreshonkov A. S., Pervukhina N., Shestakov N. P.
Заглавие : Structural, spectroscopic, electric and magnetic properties of new trigonal K5FeHf(MoO4)6 orthomolybdate
Место публикации : Molecules. - 2023. - Vol. 28, Is. 4. - Ст.1629. - ISSN 14203049 (eISSN), DOI 10.3390/molecules28041629
Примечания : 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)
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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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Орешонков, Александр Сергеевич, Суханова Е. В., Попов, Захар Иванович
Заглавие : DFT моделирование спектров КРС монослойных дихалькогенидов молибдена со структурой типа «Янус»
Коллективы : "Комбинационное рассеяние - 95 лет исследований", Российская конференция и школа молодых ученых по актуальным проблемам спектроскопии комбинационного рассеяния света, Школа молодых ученых по актуальным проблемам спектроскопии комбинационного рассеяния света (с участием иностранных ученых), Институт физики полупроводников им. А.В. Ржанова Сибирского отделения РАН
Место публикации : Комбинационное рассеяние - 95 лет исследований: тезисы докл./ сопредс. конф. В. Ф. Шабанов, зам. предс. конф., чл. орг. ком. А. Н. Втюрин, чл. орг. ком. А. С. Крылов, чл. орг. ком. С. Н. Крылова. - Новосибирск, 2023. - С. 58. - DOI 10.34077/SCATTERING95-58
Примечания : Библиогр.: 3. - РНФ №21-73-20183
Материалы конференции,
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10.

Вид документа : Статья из сборника (том многотомника)
Шифр издания :
Автор(ы) : Драница М. В., Орешонков, Александр Сергеевич
Заглавие : Численная оценка теплотехнических арактеристик наружных ограждающих конструкций сельского дома
Коллективы : Сибирский федеральный университет, Институт теплофизики им. С.С. Кутателадзе СО РАН, Всероссийская научная конференция с международным участием "Енисейская теплофизика", "Енисейская теплофизика", Всероссийская научная конференция
Место публикации : Енисейская теплофизика: тез. докл. I Всерос. науч. конф. с междунар. участием/ прогр. ком. В. Ф. Шабанов [и др.]. - Красноярск, 2023. - Секция 2: Строительная теплофизика. - С. 105-107. - ISBN 978-5-7638-4846-5
Примечания : Библиогр.: 4
Аннотация: В данной работе выполнено сравнение классических и альтернативных вариантов наружных ограждающих конструкций, применяемых для строительства жилых помещений в сельской местности. Среди анализируемых параметров рассмотрены: толщина конструкции; теплопроводность используемых материалов и тепловое сопротивление варианта стеновой конструкции; соответствие теплового сопротивления наружной ограждающей конструкции нормативам в рассматриваемом регионе (Красноярский край); стоимость.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Sukhanova E. V., Popov Z. I.
Заглавие : Phonon dynamics in MoSi2N4: insights from DFT calculations
Колич.характеристики :11 с
Место публикации : Phys. Chem. Chem. Phys. - 2023. - Vol. 25, Is. 43. - P.29831-29841. - ISSN 14639076 (ISSN), DOI 10.1039/D3CP02921B. - ISSN 14639084 (eISSN)
Примечания : Cited References: 74. - The authors acknowledge financial support from Russian Science Foundation (project №21-73-20183, https://rscf.ru/project/21-73-20183/)
Аннотация: We have reported the density functional theory investigations on the monolayer, 2 layered and bulk MoSi2N4 in three structural modifications called as α1 [Science, DOI: 10.1126/science.abb7023], α2 and α3 [Adv. Funct. Mater., DOI: 10.1002/adfm.202214050]. We showed that in the case of monolayers the difference in total energies is less than 0.1 eV between α1 and α3 phases, and less than 0.2 eV between α1 and α2 geometries. The most energetically favorable layer stacking for the bulk structures of each phase was investigated. All considered modifications are dynamically stable from a single layer to a bulk structure in energetically favorable stacking. Raman spectra for the monolayer, 2 layered and bulk structures were simulated and the vibrational analysis was performed. The main difference between in the obtained spectra is associated with the position of the strongest band which depends on the Mo-N bond length. According to the obtained data, we can conclude that Raman line at 348 cm–1 in the experimental spectra of MoSi2N4, can have more complex explanation then just Γ-point Raman-active vibration as was discussed before in [Science, DOI: 10.1126/science.abb7023].
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Basova S. A., Molokeev M. S., Oreshonkov A. S., Zhernakov M. A., Khritokhin N. A., Aleksandrovsky A. S., Krylov A. S., Sal’nikova E. I., Azarapin N. O., Shelpakova N. A., Muller-Buschbaum K., Denisenko Yu. G.
Заглавие : Thermochemistry, structure, and optical properties of a new β-La2(SO4)3 polymorphic modification
Колич.характеристики :14 с
Место публикации : Inorganics. - 2023. - Vol. 11, Is. 11. - Ст.434. - ISSN 23046740 (eISSN), DOI 10.3390/inorganics11110434
Примечания : Cited References: 58. - The work was partly carried out within the framework of the Strategic Academic Leadership Program “Priority-2030” for the Kazan Federal University and the state assignment of the Kirensky Institute of PhysicsWe acknowledge Lisa-Marie Wagner (JLU Giessen) for help with X-ray powder diffractometry, and Svetlana Volkova and Irina Palamarchuk (UTMN) for help with IR- and UV-spectrometry. The use of equipment provided by the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center “Krasnoyarsk Science Center SB RAS” is acknowledged
Аннотация: A new polymorphic modification of lanthanum sulfate was obtained by thermal dehydration of the respective nonahydrate. According to powder X-ray diffraction, it was established that β-La2(SO4)3 crystallized in the C2/c space group of the monoclinic system with the KTh2(PO4)3 structure type (a = 17.6923(9), b = 6.9102(4), c = 8.3990(5) Å, β = 100.321(3)°, and V = 1010.22(9) Å3). Temperature dependency studies of the unit cell parameters indicated almost zero expansion along the a direction in the temperature range of 300–450 K. Presumably, this occurred due to stretching of the [LaO9]n chains along the c direction, which occurred without a significant alteration in the layer thickness over the a direction. A systematic study of the formation and destruction processes of the lanthanum sulfates under heating was carried out. In particular, the decisive impact of the chemical composition and formation energy of compounds on the thermodynamic and kinetic parameters of the processes was established. DFT calculations showed β-La2(SO4)3 to be a dielectric material with a bandgap of more than 6.4 eV. The processing of β-La2(SO4)3 with the Kubelka–Munk function exhibited low values below 6.4 eV, which indicated a fundamental absorption edge above this energy that was consistent with LDA calculations. The Raman and infrared measurements of β-La2(SO4)3 were in accordance with the calculated spectra, indicating that the obtained crystal parameters represented a reliable structure.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Smirnov, Mikhail, Roginskii, Evgenii, Savin, Aleksandr, Oreshonkov A. S., Pankin, Dmitrii
Заглавие : Density-functional study of the Si/SiO2 interfaces in short-period superlattices: Vibrational states and Raman spectra
Колич.характеристики :18 с
Место публикации : Photonics. - 2023. - Vol. 10, Is. 8. - Ст.902. - ISSN 23046732 (eISSN), DOI 10.3390/photonics10080902
Примечания : 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 UniversityThe 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
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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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Denisenko Yu. G., Molokeev M. S., Jiang X., Sedykh A. E., Aleksandrovsky A. S., Oreshonkov A. S., Roginskii E. M., Zhernakov M. A., Heuler D., Seuffert M., Lin Zh., Andreev O. V., Muller-Buschbaum K.
Заглавие : Negative thermal expansion in the polymorphic modification of double sulfate β-AEu(SO4)2 (A–Rb+, Cs+)
Колич.характеристики :11 с
Место публикации : Inorg. Chem. - 2023. - Vol. 62, Is. 31. - P.12423-12433. - ISSN 00201669 (ISSN), DOI 10.1021/acs.inorgchem.3c01624. - ISSN 1520510X (eISSN)
Примечания : 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
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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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Habibullayev N. N., Naumov N. G., Lavrov A.N., Kuratieva N. V., Aleksandrovsky A. S., Oreshonkov A. S., Molokeev M. S., Palamarchuk I. V., Yurev I. O., Denisenko Y. G., Andreev O. V., Zakharova A. D.
Заглавие : Magnetic, optical, and thermic properties of SrLnCuSe3 (Ln = Dy, Ho, Er, Tm) compounds
Место публикации : Magnetochemistry. - 2023. - Vol. 9, Is. 8. - Ст.194. - ISSN 23127481 (eISSN), DOI 10.3390/magnetochemistry9080194
Примечания : Cited References: 36. - The study was funded by the Russian Science Foundation, project No. 23-23-00488
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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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S.
Заглавие : SI: Advances in density functional theory (DFT) studies of solids
Место публикации : Mater. - 2022. - Vol. 15, Is. 6. - Ст.2099. - ISSN 19961944 (ISSN), DOI 10.3390/ma15062099
Примечания : Cited References: 10
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Denisenko Y. G., Atuchin V. V., Molokeev M. S., Sedykh A. E., Khritokhin N. A., Aleksandrovsky A. S., Oreshonkov A. S., Shestakov N. P., Adichtchev S. V., Pugachev A. M., Sal’nikova E. I., Andreev O. V., Razumkova I. A., Muller-Buschbaum K.
Заглавие : Exploration of the crystal structure and thermal and spectroscopic properties of monoclinic praseodymium sulfate Pr2(SO4)3
Место публикации : Molecules. - 2022. - Vol. 27, Is. 13. - Ст.3966. - ISSN 14203049 (ISSN), DOI 10.3390/molecules27133966
Примечания : Cited References: 95. - This research was funded by the Russian Science Foundation (project 21-19-00046, in part of conceptualization). Some parts of the experiments were performed in the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center “Krasnoyarsk Science Center SB RAS”
Аннотация: Praseodymium sulfate was obtained by the precipitation method and the crystal structure was determined by Rietveld analysis. Pr2(SO4)3 is crystallized in the monoclinic structure, space group C2/c, with cell parameters a = 21.6052 (4), b = 6.7237 (1) and c = 6.9777 (1) Å, β = 107.9148 (7)°, Z = 4, V = 964.48 (3) Å3 (T = 150 °C). The thermal expansion of Pr2(SO4)3 is strongly anisotropic. As was obtained by XRD measurements, all cell parameters are increased on heating. However, due to a strong increase of the monoclinic angle β, there is a direction of negative thermal expansion. In the argon atmosphere, Pr2(SO4)3 is stable in the temperature range of T = 30–870 °C. The kinetics of the thermal decomposition process of praseodymium sulfate octahydrate Pr2(SO4)3·8H2O was studied as well. The vibrational properties of Pr2(SO4)3 were examined by Raman and Fourier-transform infrared absorption spectroscopy methods. The band gap structure of Pr2(SO4)3 was evaluated by ab initio calculations, and it was found that the valence band top is dominated by the p electrons of oxygen ions, while the conduction band bottom is formed by the d electrons of Pr3+ ions. The exact position of ZPL is determined via PL and PLE spectra at 77 K to be at 481 nm, and that enabled a correct assignment of luminescent bands. The maximum luminescent band in Pr2(SO4)3 belongs to the 3P0 → 3F2 transition at 640 nm.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Sukhanova E. V., Popov Z. I.
Заглавие : Raman spectroscopy of Janus MoSSe monolayer polymorph modifications using density functional theory
Место публикации : Materials. - 2022. - Vol. 15, Is. 11. - Ст.3988. - ISSN 19961944 (ISSN), DOI 10.3390/ma15113988
Примечания : Cited References: 45. - This research was funded by Russian Science Foundation, grant number 21-73-20183
Аннотация: Two-dimensional transition metal dichalcogenides (TMDs) with Janus structures are at-tracting increasing attention due to their emerging superior properties in breaking vertical mirror symmetry when compared to conventional TMDs, which can be beneficial in fields such as piezoe-lectricity and photocatalysis. The structural investigations of such materials, along with other 2D materials, can be successfully carried out using the Raman spectroscopy method. One of the key elements in such research is the theoretical spectrum, which may assist in the interpretation of experimental data. In this work, the simulated Raman spectrum of 1H-MoSSe and the predicted Raman spectra for 1T, 1T’, and 1H’ polymorph modifications of MoSSe monolayers were characterized in detail with DFT calculations. The interpretation of spectral profiles was made based on the analysis of the lattice dynamics and partial phonon density of states. The presented theoretical data open the possibility of an accurate study of MoSSe polymorphs, including the control of the synthesized material quality and the characterization of samples containing a mixture of polymorphs.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V., Subanakov A., Aleksandrovsky A. S., Bazarov B., Bazarova J., Krylov A. S., Molokeev M. S., Oreshonkov A. S., Pugachev A.
Заглавие : New double nonlinear-optical borate Rb3SmB6O12: Synthesis, structure and spectroscopic properties
Место публикации : J. Alloys Compd. - 2022. - Vol. 905. - Ст.164022. - ISSN 09258388 (ISSN), DOI 10.1016/j.jallcom.2022.164022
Примечания : Cited References: 65. - This work was supported by the Ministry of Science and Higher Education of Russia (project 0273-2021-0008) and the Russian Science Foundation (project 21-19-00046, in part of conceptualization). Also, this study was partly funded by RFBR (project No. 20–33-90188а) and State assignment Basic Project of IA&E SB RAS No 121032400052-6
Аннотация: New noncentrosymmetric alkali rare-earth double borate Rb3SmB6O12 was found in the ternary system Rb2O–Sm2O3–B2O3. The Rb3SmB6O12 powder was prepared by the solid state reaction method at 750 °C for 40 h and the crystal structure was obtained by the Rietveld method. Rb3SmB6O12 crystallized in space group R32 with unit cell parameters a = 13.4874 (3) and c = 30.9398 (6) Å, V = 4874.2 (2) Å3, Z = 15. In the three-dimensional framework structure of Rb3SmB6O12, each [B5O10]5− group is linked to four different Sm-O polyhedra and, likewise, each Sm-O polyhedron is connected to four neighboring [B5O10]5− groups. The Sm-O polyhedra are formed by the face-sharing linked SmO6 octahedra. Rb+ cations are located in large cavities of the framework structure. From the thermal stability measurements, the incongruent melting of Rb3SmB6O12 is observed at 1104 K with as high melting enthalpy as Hm = –161.5 J/g. The nonlinear optical response of Rb3SmB6O12 tested via SHG is estimated to be similar to that of K3YB6O12. The Raman spectrum of Rb3SmB6O12 is mainly governed by the vibrations of BO4 and BO3 borate groups observed over the wavenumber range of 287–1550 cm–1. The spectral bands below 270 cm–1 were attributed to rotational, translational and mixed vibrations of Rb3SmB6O12 structural units. The luminescence spectrum of Sm3+ ions in the specific local environment of the Rb3SmB6O12 crystal lattice shows the ability to control the individual band intensity ratio originating from 4G5/2 level.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grishina, Svetlana, Goryainov, Sergey, Oreshonkov A. S., Karmanov, Nikolay
Заглавие : Micro-Raman study of cesanite (Ca2Na3(OH)(SO4)3) in chloride segregations from Udachnaya-East kimberlites
Коллективы : International GeoRaman Conference
Место публикации : J. Raman Spectrosc. - 2022. - Vol. 53, Is. 3: Special Issue: GEORAMAN 2020. - P.497-507. - ISSN 0377-0486, DOI 10.1002/jrs.6168. - ISSN 1097-4555(eISSN)
Примечания : Cited References: 33
Предметные рубрики: CARBONATE
IDENTIFICATION
INSIGHTS
APATITE
Аннотация: Cesanite (Ca2Na3(OH)(SO4)3), a rare mineral, has been found in a few places restricted to a geothermal field and caves. We report the new occurrence of cesanite in quite different geological site—within sulfate-rich melt inclusions in chloride segregations from kimberlites of Udachnaya-East pipe (Siberia). Two halite generations: сesanite free and сesanite-bearing, were distinguished in concentrically zonal segregations according to the results of the mineral and sulfate melt inclusion study by micro-Raman spectroscopy and SEM-EDS. We have applied the Raman spectroscopy and first principles calculations to understand structural and vibrational properties of cesanite daughter mineral in polyphase sulfate inclusions. Polarized spectra provided additional information on the overlapped components of the spectral profile. The Raman spectra of cesanite in the range of OH stretching vibrations are reported for the first time. The study aims to clarify the source of the NaSCl-enrichment in the Udachnaya-East pipe, which is highly discussed.
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