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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Nikiforov A. A., Krylov A. S., Krylova S. N., Gorshkov V. S., Pelegov D. V.
Заглавие : Temperature Raman study of Li4Ti5O12 and ambiguity in the number of its bands
Колич.характеристики :10 с
Место публикации : J. Raman Spectrosc. - 2024. - Vol. 55, Is. 3. - P.406-415. - ISSN 03770486 (ISSN), DOI 10.1002/jrs.6641. - ISSN 10974555 (eISSN)
Примечания : Cited References: 51. - The research was funded by the Russian Science Foundation (project No 22-22-00350, https://rscf.ru/project/22-22-00350)
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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shapovalov V. V., Shapovalov V. A., Drokina T. V., Vorotynov A. M., Val'kov V. I.
Заглавие : Distribution of cobalt Co2+ ions in single crystals of spinel Li0.5Ga2.5O4
Колич.характеристики :6 с
Место публикации : Phys. Met. Metallogr. - 2024. - Vol. 125, Is. 1. - P.27-32. - ISSN 0031918X (ISSN), DOI 10.1134/S0031918X23602883. - ISSN 15556190 (eISSN)
Примечания : Cited References: 22
Аннотация: The distribution of Co2+ ions over sublattices and structurally nonequivalent positions in the unit cell of the crystal lattice of a single crystal of lithium gallium spinel Li0.5Ga2.5O4 is shown. This distribution determines the properties of both mono- and nanocrystalline substances. The distribution is obtained by a special technology and is manifested in the electron paramagnetic resonance (EPR) spectra. The distribution of Co2+ ions depends on the structural and magnetic nonequivalence. The structural and magnetic nonequivalence causes a multiminimum behavior of the crystal field potential in the unit cells of single crystals at the locations of Co2+ ions. The Co2+ ions are found in complexes with tetrahedral and octahedral oxygen ions. Three types of EPR spectra of Co2+ ions have been found and investigated. The Cotetr2+ spectrum is attributed to the Co2+ ion, which replaces the Ga3+ ion located in a tetrahedral oxygen environment. The spectrum of the Cooct2+ ion located in the crystal field with axial symmetry belongs to the Co2+ ion replacing the Li+ ion located in an octahedral oxygen environment. The spectrum of the Cooct2+ ion located in a low symmetry crystal field belongs to the Co2+ ion replacing the Ga3+ ion located in an octahedral oxygen environment. The nearest cationic environment of the ion creates rhombic distortions due to the different valence numbers of Li+ and Ga3+. The results of studying the angular dependences of the spectra show the presence of four and twelve magnetically nonequivalent positions in the unit cells.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Nikiforov A. A., Krylov A. S., Pelegov D. V.
Заглавие : Raman spectra interpretation for Li4Ti5O12 with a spinel structure
Коллективы : Уральский Федеральный университет им. Первого Президента России Б.Н. Ельцина, Ural Federal University, "Materials science and nanotechnology", International conference
Место публикации : Materials Science and Nanotechnology (MSN-2023): abstract book of International conference/ Ural Federal University; org. com. A. N. Vtyurin et al. - Ekaterinburg, 2023. - Ст.P26. - P.110. - ISBN 978-5-9500624-6-9
Примечания : Russian Science Foundation (No 22-22-00350
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Шаповалов В. В., Шаповалов В. А., Вальков В. И., Службин Ю. А., Дрокина, Тамара Васильевна, Воротынов, Александр Михайлович, Шавров В. Г.
Заглавие : Многоминимумность потенциала кристаллического поля в координационных материалах
Место публикации : Физ. техн. выс. давл. - 2022. - Т. 32, № 2. - С. 52-66. - ISSN 0868-5924
Примечания : Библиогр.: 30
Аннотация: Форма многоминимумного потенциала электрического кристаллического поля в нанокомплексе с магнитным ионом формируется ближайшим окружением иона и имеет несколько эквивалентных минимумов, которые соответствуют кристаллографическим осям комплекса. Для описания спектров электронного парамагнитного резонанса (ЭПР) магнитных ионов используется модель кристаллического поля и формализм спинового гамильтониана. Метод спинового гамильтониана позволяет описать спектр электронного парамагнитного резонанса. Задача теории - получение констант на основе определенной модели кристалла. Задача эксперимента - определение этих констант из вида спектра.The form of a multi-minimum potential of the electrical crystal field in a nanocomplex with a magnetic ion is formed by the nearest environment of the ion and characterized by several equivalent minima that are associated with crystallographic axes of the complex. To describe the spectra of electron paramagnetic resonance of magnetic ions (EPR), the model of crystal and the formalism of spin Hamiltonian is used. The method of spin Hamiltonian allows description of the spectrum of electron paramagnetic resonance. The theory is aimed to calculation of the constants within the frameworks of the determined model of the crystal. The experiment goal is evaluation of these constants on the basis of the spectrum shape.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ivantsov R. D., Lin C. -R., Chen Y. -Z., Ivanova O. S., Altunin R. R., Knyazev Yu. V., Molokeev M. S., Zharkov S. M., Shestakov N. P., Sukhachev A. L., Edelman I. S.
Заглавие : Effect of surfactants on the structure, phase composition, and magnetic properties of FexSy nanoparticles synthesized by thermal decomposition
Место публикации : Nanobiotechnol. Rep. - 2022. - Vol. 17, Is. 3. - P.336-344. - ISSN 26351676 (ISSN), DOI 10.1134/S2635167622030089
Примечания : Cited References: 27. - This study was supported by the Russian Foundation for Basic Research with Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science, the research project no. 19-42-240005: “Features of the Electronic Structure, Magnetic Properties, and Optical Excitations in Nanocrystals of Multifunctional Magnetic Chalcogenides Fe3S4 and FeSe” and the Russian Foundation for Basic Research and the Ministry of Science and Technology of Taiwan, joint projects nos. 19-52-52002 and 109-2112-M-153-003 and 108-2923-M-153-001-MY3The electron-microscopy study was carried out at the Laboratory of Electron Microscopy of the Center for Collective Use of the Siberian Federal University within the state assignment of the Ministry of Science and Higher Education of the Russian Federation (research code FSRZ-2020-0011). The magnetic measurements were carried out on a vibrating sample magnetometer at the Krasnoyarsk Regional Center for Collective Use, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences
Аннотация: The effect of surfactants on the structure, morphology, and magnetic properties of FexSy iron-sulfide nanoparticles synthesized by thermal decomposition is studied. Oleylamine, hexadecylamine, and octadecylamine are used as surfactants. It is established by X-ray and electron-diffraction analysis combined with Mossbauer spectroscopy that, in samples 1 and 2 prepared using oleylamine and hexadecylamine, respectively, the Fe3S4 greigite phase dominates, with an inverse spinel structure isostructural to the iron oxide Fe3O4 magnetite with minor Fe9S11 impurities. Deviations in the distribution of iron cations over the tetrahedral and octahedral sites relative to the bulk greigite crystals are observed. The nanoparticles synthesized using octadecylamine (sample 3) are found to be multiphase with a greigite fraction of ~20%. In all three cases, as showed the results of transmission electron microscopy and Fourier transform infrared spectroscopy together with thermogravimetry analysis, the magnetic nanoparticles have an organic shell chemically bonded to their magnetic core, which prevents the agglomeration of the particles. This shell is much more massive in samples 2 and 3. The magnetization values for samples 1 and 2 are similar to those of greigite nanoparticles reported in publications, while the magnetization of sample 3 is several times lower, in accordance with the greigite fraction in it. The combination of fairly high magnetization with a massive organic shell allows one to consider hexadecylamine to be a promising surfactant for the synthesis of iron-sulfide nanoparticles protected from external impact and agglomeration.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S.
Заглавие : The magnetic, electronic, optical, and structural properties of the AB2O4 (A = Mn, Fe, Co; B = Al, Ga, In) spinels: Ab initio study
Место публикации : J. Magn. Magn. Mater. - 2021. - Vol. 533. - Ст.168015. - ISSN 03048853 (ISSN), DOI 10.1016/j.jmmm.2021.168015
Примечания : Cited References: 38. - The reported study was funded by Russian Foundation for Basic Research , Government of Krasnoyarsk Territory , Krasnoyarsk Regional Fund of Science to the research project № 19-42-240016: «Control of structural, magnetic, electronic, and optical properties by pressure and intercalation into functional compounds with a spinel structure containing 3d and 4f ions» The calculations were performed with the computer resources of “Complex modeling and data processing research installations of mega-class” SRC “Kurchatovsky Institute” (http://ckp.urcki.ru)
Аннотация: The effect of cation composition on the magnetic, electronic, optical, and structural properties of the spinel oxides AB2O4 (A = Fe, Mn, Co; B = Al, Ga, In) were studied within DFT-GGA + U approximation. The spinels were considered both in the normal and inverse structure. FeB2O4 (B = Al, Ga, In) spinels have an inverse structure, whereas AB2O4 (A = Mn, Co; B = Al, Ga, In) prefer a normal structure. We find that the studied spinels are antiferromagnetic materials with the composition-dependent bandgap. The bandgap width is determined by the minimum of the conductive s-band formed by B-site cations states and can be increased by the applied pressure. The microscopic mechanisms of the relationship between composition, structural and electronic properties are analyzed. The ability to manipulate the structural, electronic, and optical properties is attributed to the different s-orbital energies and sizes of the B-site cations.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Nemtsev A. V.
Заглавие : Ab initio comparative study of the magnetic, electronic and optical properties of AB2O4 (A, B= Mn, Fe) spinels
Место публикации : Mater. Chem. Phys. - 2021. - Vol. 259. - Ст.124065. - ISSN 0254-0584 (ISSN), DOI 10.1016/j.matchemphys.2020.124065. - ISSN 1879-3312 (eISSN)
Примечания : Cited References: 32. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project № 19-42-240016: «Control of structural, magnetic, electronic, and optical properties by pressure and intercalation into functional compounds with a spinel structure containing 3d and 4f ions » The calculations were performed with the computer resources of “Complex modeling and data processing research installations of mega-class” SRC “Kurchatovsky Institute” (http://ckp.urcki.ru)
Аннотация: The comparison of the magnetic, electronic, and optical properties of the spinel transition-metal oxides AB2O4 (A, B = Fe, Mn) and their relationship with the structure and composition were studied within DFT-GGA + U approximation. The spinels were considered both in the normal and inverse structure. We have found that regardless of composition and structure, the studied spinels are ferrimagnetic with antiparallel magnetic moments on A- and B-site cations. Electronic and structural properties of spinels depend on the composition: FeMn2O4 has a tetragonal structure and half-metallic properties; however, in the inverse FeMn2O4, the bandgap opens for the spin-up channel. MnFe2O4 is a cubic insulator with a bandgap of about 1.5 eV, which decreases in the inverse structure. The superexchange constants estimate within the simple indirect coupling model and have values close to the experimental ones. The total magnetization of FeMn2O4 is drop-down to zero under hydrostatic pressure above 60 GPa due to the strong dependence of the magnetic moment of octahedral manganese ion on the pressure. The microscopic mechanisms of the relationship between the structure, composition and properties are studied.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bhalla N., Taneja S., Thakur P., Sharma P. K., Mariotti D., Maddi C., Ivanova O. S., Petrov D. A., Sukhachev A. L., Edelman I. S., Thakur A.
Заглавие : Doping independent work function and stable band gap of spinel ferrites with tunable plasmonic and magnetic properties
Место публикации : Nano Lett. - 2021. - Vol. 21, Is. 22. - P.9780-9788. - ISSN 15306984 (ISSN), DOI 10.1021/acs.nanolett.1c03767
Примечания : Cited References: 41. - All authors would like to acknowledge support from EPSRC fund, award no. EP/R008841/1. Nikhil Bhalla wishes to thank Department of Economy, Northern Ireland, for supporting part of this work under GCRF Pump Priming Fund. Additionally, Atul Thakur and Preeti Thakur would like to acknowledge Gurujal, an initiative with district administration Gurugram for financial assistance from project no.176, Amity Incubation grant from the Ministry of Electronics and Information Technology (MeitY) under Technology Incubation and Development of Entrepreneurs (TIDE 2.0) program and the startup nanoLatticeX
Аннотация: Tuning optical or magnetic properties of nanoparticles, by addition of impurities, for specific applications is usually achieved at the cost of band gap and work function reduction. Additionally, conventional strategies to develop nanoparticles with a large band gap also encounter problems of phase separation and poor crystallinity at high alloying degree. Addressing the aforementioned trade-offs, here we report Ni–Zn nanoferrites with energy band gap (Eg) of ≈3.20 eV and a work function of ≈5.88 eV. While changes in the magnetoplasmonic properties of the Ni–Zn ferrite were successfully achieved with the incorporation of bismuth ions at different concentrations, there was no alteration of the band gap and work function in the developed Ni–Zn ferrite. This suggests that with the addition of minute impurities to ferrites, independent of their changes in the band gap and work function, one can tune their magnetic and optical properties, which is desired in a wide range of applications such as nanobiosensing, nanoparticle based catalysis, and renewable energy generation using nanotechnology.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Шаповалов В. В., Шаповалов В. А., Юрасов А. Н., Вальков В. И., Службин Ю. А., Дрокина, Тамара Васильевна, Воротынов, Александр Михайлович
Заглавие : Распределение магнитных нанозондов S-ионов марганца как результат структурной неэквивалентности в монокристалле шпинели Li0.5Ga2.5O4
Место публикации : Физ. техн. выс. давл. - 2021. - Т. 31, № 3. - С. 31-43. - ISSN 0868-5924
Примечания : Библиогр.: 28
Аннотация: Показано распределение ионов марганца Mn2+ по подрешеткам и структурно неэквивалентным положениям в элементарной ячейке кристаллической решетки монокристалла литий-галлиевой шпинели Li0.5Ga2.5O4. Такое распределение и самоорганизация элементарной ячейки монокристалла происходят в процессе его роста и определяют свойства как моно-, так и нанокристаллических веществ. Самоорганизация и распределение обеспечиваются специальной технологией и проявляются в спектрах электронного парамагнитного резонанса (ЭПР).The distribution of manganese ions Mn2+ over the sublattices and structurally nonequivalent positions within a unit cell of the lattice of single-crystal lithium-gallium spinel Li0.5Ga2.5O4 is demonstrated. The distribution and the self-organization of the unit cell of a single crystal progress in the course of the crystal growth and determine the properties of both single- and nanocrystal substances. Self-organization and distribution are provided by a special technology and affect the spectra of electron paramagnetic resonance (EPR).
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Nemtsev A. V.
Заглавие : Ab initio study of the magnetic, optical and electronic properties of spinel Co3O4 within DFT and GW approaches
Место публикации : J. Magn. Magn. Mater. - 2020. - Vol. 499. - Ст.166306. - ISSN 0304-8853, DOI 10.1016/j.jmmm.2019.166306. - ISSN 1873-4766 (eISSN)
Примечания : Cited References: 65. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project № 18-42-243019: «First-principles studies of the polarization, magnetic, electronic, and magnetoelectric properties of functional compounds with a spinel structure containing 3d and 4f ions». The calculations were performed with the computer resources of “Complex modeling and data processing research installations of mega-class ”SRC“ Kurchatovsky Institute” (http://ckp.urcki.ru).
Аннотация: The spinel cobalt oxide Co3O4 is an antiferromagnetic semiconductor containing two non-equivalent Co2+ and Co3+ cobalt ions with different local environments and different magnetic moments. We have performed ab initio study and comparison of the electronic, magnetic and optical properties of Co3O4 within GGA, GGA + U, and G0W0 approximations. GGA correctly predicts Co3O4 to be a semiconductor, but severely underestimates the bandgap. G0W0 approximations increase the bandgap indicating a better description of the cobalt localized d-states. The spectral weights of the bands near Fermi energy are about 0.5. Ab initio calculations confirm that the low-spin state of Co3+ ion arises due to the local environment and the crystal effect field. The investigation of the pressure dependencies of magnetic properties revealed the appearance of Co3+ ion abrupt transition from low-spin state to high-spin state under tensile pressure. This allows manipulating the spin state of Co3+ ions through the pressure or strain.
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