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Chemical synthesis, crystal structure and electronic parameters of noncentrosymmetric K3WO3F3 [Text] / A. A. Atuchin, V. G. Kesler [et al.] // Proceedings of 4 International forum on strategic technologies (IFOST 2009). - Vol. 3. - P213-215

Доп.точки доступа:
Atuchin, A.A.; Kesler, V.G.; Gavrilova, T.A.; Molokeev, M. S.; Aleksandrov, K. S.; International forum on strategic technologies(4 ; 2009 ; Oct . ; 21-23 ; Ho Chi Minh City, Vietnam)
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Theoretical study of atomic and electronic struc?ture of magnesium diboride single-wall nanotubes [Text] / P. B. Sorokin, L. A. Chernozatonskii, B. I. Yakobson // 23rd International Winterschool on: Electronic Properties of Novel Materials: "Molecular nanostructures" : Kirchberg/Tirol, Austria, 7 – 14 March 2009. - P155

Доп.точки доступа:
Sorokin, P. B.; Chernozatonskii, L. A.; Yakobson, B. I.; International Winterschool on Electronic Properties of Novel Materials(23 ; 2009 ; Mar ; Kirchberg, Austria)
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Unraveling dynamic Jahn-Teller effect and magnetism in FeTiF6×6H2O single crystal / M. S. Platunov, N. A. Fedorova, Yu. V. Pyastolova [et al.] // J. Alloys Compd. - 2024. - Vol. 999. - Ст. 175104, DOI 10.1016/j.jallcom.2024.175104. - Cited References: 51. - The authors thank the Joint Supercomputer Center (JSCC) of the Russian Academy of Sciences. The authors would like to express their sincere gratitude to the ID12 beamline staff their exceptional dedication and professionalism in performing the synchrotron experiment during the challenging circumstances of the COVID-pandemic. We are particularly grateful to the postdocs, scientists, and technicians who took part in the experiment, ensuring its successful completion. We also gratefully acknowledge the provision of beamtime (Proposal HC-4375) by the European Synchrotron Radiation Facility (ESRF). The access to this world-class facility was instrumental in obtaining the high-quality data that formed the basis of our research. We are deeply appreciative of the contributions of all involved, and we extend our heartfelt thanks to each and every one of them . - ISSN 0925-8388. - ISSN 1873-4669
Кл.слова (ненормированные):
Dynamic Jahn-Teller effect -- Density functional theory -- B3LYP -- Magnetic and electronic properties -- Mossbauer spectroscopy -- XMCD -- XANES
Аннотация: Hydrated iron fluoridotitanate (FeTiF6 × 6 H2O) single crystals are fascinating magnetic materials with unique properties. To understand the underlying mechanisms, this study combines X-ray absorption near-edge structure (XANES) and X-ray magnetic circular dichroism (XMCD) techniques, complemented by density functional theory (DFT) calculations. Polarization-dependent X-ray absorption spectroscopy, encompassing XANES and XMCD, is a powerful technique for probing the local structures and magnetic properties of materials. It is element-selective, bulk-sensitive, and compatible with a wide range of experimental conditions. In this study, we used XANES and XMCD spectroscopies to investigate the local structures and magnetic properties of Fe and Ti in FeTiF6 × 6 H2O single crystals. XANES analysis revealed distinct local environments around Fe and Ti, providing insights into their coordination environments. Element-selective magnetization measurement at the Fe K-edge demonstrated that iron sites in the oxidation state Fe2+ have an unambiguous paramagnetic contribution to the magnetization along the b-axis. Notably, the absence of an XMCD signal at the Ti K-edge confirmed the absence of a magnetic moment in Ti atoms within the crystal. DFT calculations corroborate the experimental findings and provide insights into the electronic structure and magnetic interactions. The combined results provide a comprehensive understanding of the dynamic Jahn-Teller effect in FeTiF6 × 6 H2O single crystals, highlighting the significance of polarization-dependent X-ray absorption spectroscopy in unraveling the intricate magnetic behavior of such materials. This study contributes to the fundamental understanding of magnetism in these materials and paves the way for the development of novel magnetic materials with tailored properties.

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Держатели документа:
Synchrotron Radiation Facility SKIF, Boreskov Institute of Catalysis SB RAS, Kol’tsovo 630559 , Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Institute of Chemistry, Far Eastern Branch of RAS, Vladivostok 690022, Russia

Доп.точки доступа:
Platunov, M. S.; Платунов, Михаил Сергеевич; Fedorova, N. A.; Федорова, Наталья А.; Pyastolova, Yu. V.; Пястолова, Юлия Валентиновна; Laptash, N. M.; Knyazev, Yu. V.; Князев, Юрий Владимирович; Tomilin, F. N.; Томилин, Феликс Николаевич; Dubrovskiy, A. A.; Дубровский, Андрей Александрович
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First-principles calculations to investigate optical, phonon and electronic properties of quaternary sulfides SrRECuS3 (RE = La, Nd, Tm) / V. A. Chernyshev, A. V. Ruseikina, M. V. Grigoriev [et al.] // Inorg. Chem. Commun. - 2024. - Vol. 165. - Ст. 112449, DOI 10.1016/j.inoche.2024.112449. - Cited References: 43. - This work was supported by The Ministry of Science and Higher Education of the Russian Federation (project No. FEUZ-2023-0017) . - ISSN 1387-7003. - ISSN 1879-0259
Кл.слова (ненормированные):
Rare-earth elements -- Quaternary sulfide -- Optical properties -- Ab initio calculations -- Spectroscopy
Аннотация: The structure and properties of three layered heterometallic quaternary sulfides SrLaCuS3, SrNdCuS3 and SrTmCuS3 were studied for the first time using first-principles calculations in the stoichiometric and nonstoichiometric approximations. The applied DFT-based computations were performed using a hybrid functional with the contribution of nonlocal exchange in the Hartree-Fock formalism. It was revealed that the nonstoichiometry of SrLaCuS3 and SrNdCuS3 must be considered for modeling phonon spectra, elastic properties and band gaps. The wavenumbers and types of the Raman and "silent" modes at the Г-point were determined. From the analysis of displacement vectors, the degree of participation of ions in each mode was determined. The elastic constants and elastic moduli of the reported sulfides were calculated.

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Держатели документа:
Institute of Natural Sciences and Mathematics, Ural Federal University named after the First President of Russia B.N. Yeltsin, Ekaterinburg 620002, Russian Federation
University of Tyumen, Tyumen 625003, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russian Federation
Scientific and Educational and Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Yeltsin, Ekaterinburg 620002, Russian Federation

Доп.точки доступа:
Chernyshev, V. A.; Ruseikina, A. V.; Grigoriev, M. V.; Krylova, S. N.; Крылова, Светлана Николаевна; Safin, D. A.
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Properties of GdSF and phase diagram of the GdF3 - Gd2S3 system / M. U. Abulkhaev, M. S. Molokeev, A. S. Oreshonkov [и др.] // J. Solid State Chem. - 2023. - Vol. 322. - Ст. 123991, DOI 10.1016/j.jssc.2023.123991. - Cited References: 44. - The authors of the article are grateful to P.P. Fedorov for valuable critical comments on the manuscript. - This 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) . - ISSN 0022-4596. - ISSN 1095-726X
Кл.слова (ненормированные):
Gadolinium fluorosulfide -- Optical properties -- Electronic structure -- Thermal properties -- System phase diagram -- Tauc plot -- Direct and indirect bandgaps
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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Держатели документа:
Tyumen State University, Tyumen, Volodarsky str. 6, 625003, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Akademgorodok str. 50, Building 38, 660036, Russia
Siberian Federal University, Krasnoyarsk, Svobodnyj av. 79, 660079, Russia
Department of Physical and Applied Chemistry, Kurgan State University, Sovetskaya str. 63/4, Kurgan, 640020, Russia
Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg, Pervomaiskaya str. 91, 620990, Russia

Доп.точки доступа:
Abulkhaev, M. U.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Kertman, A. V.; Kamaev, D. N.; Trofimova, O. V.; Elyshev, A. V.; Andreev, O. V.
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Substitution effects in spin-polarized (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX phases / N. A. Fedorova, A. V. Kovaleva, Ju. S. Olshevskaya [et al.] // Magnetochemistry. - 2023. - Vol. 9, Is. 6. - Ст. 147, DOI 10.3390/magnetochemistry9060147. - Cited References: 59. - This study was supported by the Russian Science Foundation, project no. 21-12-00226. P.V.A. acknowledges the support of the National Research Foundation of the Republic of Korea, grant no. NRF 2021R1A2C1010455 . - ISSN 2312-7481
Кл.слова (ненормированные):
MAX phase -- density functional theory -- B3LYP -- spintronics -- magnetic properties -- electronic properties
Аннотация: The use of spintronic devices with a tunable magnetic order on small scales is highly important for novel applications. The MAX phases containing transition metals and/or magnetic ion-substituted lattices attract a lot of attention. In this study, the magnetic and electronic properties of (Cr4-xFex)0.5AC (A = Ge, Si, Al) compounds were predicted and investigated within the density functional theory. It was established that single-substituted (Cr3Fe1)0.5AC (A = Ge, Si, Al) lattices are favorable in terms of energy. An analysis of the magnetic states of the MAX phases demonstrated that their spin order changes upon substitution of iron atoms for chromium ones. It was found that mostly the (Cr4-xFex)0.5GeC and (Cr4-xFex)0.5AlC lattices acquire a ferrimagnetic state in contrast to (Cr4-xFex)0.5SiC for which the ferromagnetic spin order dominates. It was pointed out that the atomic substitution could be an efficient way to tune the magnetic properties of proposed (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX phases.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Department of Physical and Inorganic Chemistry, Siberian Federal University, 660041 Krasnoyarsk, Russia
Department of Chemistry, College of Natural Sciences, Kyungpook National University, 80 Daehak-ro, Buk-gu, Daegu 41566, Republic of Korea

Доп.точки доступа:
Fedorova, Natalja A.; Федорова, Наталья А.; Kovaleva, Alena V.; Ковалева, Алена В.; Olshevskaya, Ju. S.; Ivanova, D. A.; Иванова, Дарья А.; Kozak, V. V.; Козак, Виктория Валерьевна; Shubin, A. A.; Tarasov, A. S.; Тарасов, Антон Сергеевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Moshkina, E. M.; Мошкина, Евгения Михайловна; Maximova, O. A.; Максимова, Ольга Александровна; Avramov, P. V.; Tomilin, F. N.; Томилин, Феликс Николаевич
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One- and two-particle correlation functions in the cluster perturbation theory for cuprates / V. I. Kuz’min, S. V. Nikolaev, M. M. Korshunov, S. G. Ovchinnikov // Materials. - 2023. - Vol. 16, Is. 13. - Ст. 4640, DOI 10.3390/ma16134640. - Cited References: 63. - V.I.K. and S.V.N. acknowledge support from the Krasnoyarsk Regional Science Foundation and Russian Science Foundation, grant no. 22-22-20007. - We acknowledge useful discussions with E.I. Shneyder . - ISSN 1996-1944
Кл.слова (ненормированные):
strong electronic correlations -- cuprates -- Hubbard model -- cluster perturbation theory
Аннотация: The physics of high-Tc superconducting cuprates is obscured by the effect of strong electronic correlations. One way to overcome this problem is to seek an exact solution at least within a small cluster and expand it to the whole crystal. Such an approach is at the heart of cluster perturbation theory (CPT). Here, we developed CPT for the dynamic spin and charge susceptibilities (spin-CPT and charge-CPT), with the correlation effects explicitly taken into account by the exact diagonalization. We applied spin-CPT and charge-CPT to the effective two-band Hubbard model for the cuprates obtained from the three-band Emery model and calculated one- and two-particle correlation functions, namely, a spectral function and spin and charge susceptibilities. The doping dependence of the spin susceptibility was studied within spin-CPT and CPT-RPA, that is, the CPT generalization of the random phase approximation (RPA). In the underdoped region, both our methods resulted in the signatures of the upper branch of the spin excitation dispersion with the lowest excitation energy at the (π,π) wave vector and no presence of low-energy incommensurate excitations. In the high doping region, both methods produced a low energy response at four incommensurate wave vectors in qualitative agreement with the results of the inelastic neutron scattering experiments on overdoped cuprates.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, 660036 Krasnoyarsk, Russia
Siberian Federal University, Svobodny Prospect 79, 660041 Krasnoyarsk, Russia

Доп.точки доступа:
Kuz'min, V. I.; Кузьмин, Валерий Ипполитович; Nikolaev, S. V.; Николаев, Сергей Викторович; Korshunov, M. M.; Коршунов, Максим Михайлович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
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Phase transitions in a polycrystalline compound Ho0.1Mn0.9S / O. B. Romanova, S. S. Aplesnin, M. N. Sitnikov [et al.] // Solid State Commun. - 2023. - Vol. 364. - Ст. 115134, DOI 10.1016/j.ssc.2023.115134. - Cited References: 35. - The investigation of microstructural properties of the samples was carried out using equipment's (SEM) the Krasnoyarsk Regional Center of Research Equipment of Federal Research Center « Krasnoyarsk Science Center SB RAS». This work was supported by the Russian Science Foundation, the Government of the Krasnoyarsk Territory, and the Krasnoyarsk Science Foundation project no. 23-22-10016 «The colossal Nernst-Ettingshausen effect in manganese chalcogenides with rare earth substitution» . - ISSN 0038-1098. - ISSN 1879-2766
Кл.слова (ненормированные):
Semiconductors -- Structural transitions -- Electronic transitions -- Mott - Anderson model
Аннотация: Sequence of structural transitions in the magnetically ordered region and a displacement-type structural transition at T = 220 K accompanied by the variation in the thermal expansion coefficient, ultrasound attenuation coefficient, g factor, and polarization current in the polycrystalline compound Ho0.1Mn0.9S was found. The electronic transitions above room temperature were established on the basis of the measurements of the conductivity, ultrasound attenuation maxima, and IR spectra.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, 50, Krasnoyarsk, 660036, Russia
Reshetnev Siberian State University of Science and Technology, Krasnoyarsky Rabochy Av., 31, Krasnoyarsk, 660014, Krasnoyarsk, Russia

Доп.точки доступа:
Romanova, O. B.; Романова, Оксана Борисовна; Aplesnin, S. S.; Аплеснин, Сергей Степанович; Sitnikov, M. N.; Udod, L. V.; Удод, Любовь Викторовна; Zelenov, F. V.
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Electronic structure and minimal models for flat and corrugated CuO monolayers: An ab initio study / A. A. Slobodchikov, I. A. Nekrasov, L. V. Begunovich [et al.] // Materials. - 2023. - Vol. 16, Is. 2. - Ст. 658, DOI 10.3390/ma16020658. - Cited References: 24. - This research was in part funded by the Russian Science Foundation grant number 23-22-00372 . - ISSN 1996-1944
Кл.слова (ненормированные):
CuO monolayer -- band structure -- DFT -- minimal orbital model -- Wannier functions projections
Аннотация: CuO atomic thin monolayer (mlCuO) was synthesized recently. Interest in the mlCuO is based on its close relation to CuO2 layers in typical high temperature cuprate superconductors. Here, we present the calculation of the band structure, the density of states and the Fermi surface of the flat mlCuO as well as the corrugated mlCuO within the density functional theory (DFT) in the generalized gradient approximation (GGA). In the flat mlCuO, the Cu-3dx2−y2 band crosses the Fermi level, while the Cu-3dxz,yz hybridized band is located just below it. The corrugation leads to a significant shift of the Cu-3dxz,yz hybridized band down in energy and a degeneracy lifting for the Cu-3dx2−y2 bands. Corrugated mlCuO is more energetically favorable than the flat one. In addition, we compared the electronic structure of the considered CuO monolayers with bulk CuO systems. We also investigated the influence of a crystal lattice strain (which might occur on some interfaces) on the electronic structure of both mlCuO and determined the critical strains of topological Lifshitz transitions. Finally, we proposed a number of different minimal models for the flat and the corrugated mlCuO using projections onto different Wannier functions basis sets and obtained the corresponding Hamiltonian matrix elements in a real space.

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Держатели документа:
Institute of Electrophysics, Russian Academy of Sciences, Ural Branch, 620016 Yekaterinburg, Russia
Federal Research Center KSC SB RAS, Akademgorodok, 660036 Krasnoyarsk, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, 660036 Krasnoyarsk, Russia

Доп.точки доступа:
Slobodchikov, Anatoly A.; Nekrasov, Igor A.; Begunovich, L. V.; Бегунович, Людмила Витальевна; Makarov, I. A.; Макаров, Илья Анатольевич; Korshunov, M. M.; Коршунов, Максим Михайлович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
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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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11.

    Structure and vibrational spectroscopy of C82 fullerenol valent isomers: An experimental and theoretical joint study / F. N. Tomilin, P. V. Artyushenko, I. A. Shchugoreva [et al.] // Molecules. - 2023. - Vol. 28, Is. 4. - Ст. 1569, DOI 10.3390/molecules28041569. - Cited References: 57. - Synthesis and spectroscopic study of the Gd@C82OxHy complexes were supported by the Ministry of Science and Higher Education of the Russian Federation under project FWES-2022-0005. Molecular design of the fullerene derivatives was supported by the National Research Foundation of the Republic of Korea, grant NRF 2021R1A2C1010455. DFTB3 electronic structure calculations were supported by Project FSWM-2020-0033 of the Russian Ministry of Science and Education . - ISSN 1420-3049
   Перевод заглавия: Структура и колебательная спектроскопия валентных изомеров фуллеренола C82: совместное экспериментальное и теоретическое исследование
Кл.слова (ненормированные):
C82 -- Gd endohedral complexes -- biomedical applications -- fullerenols -- DFTB3 electronic structure calculations -- IR spectra
Аннотация: Gd@C82OxHy endohedral complexes for advanced biomedical applications (computer tomography, cancer treatment, etc.) were synthesized using high-frequency arc plasma discharge through a mixture of graphite and Gd2O3 oxide. The Gd@C82 endohedral complex was isolated by high-efficiency liquid chromatography and consequently oxidized with the formation of a family of Gd endohedral fullerenols with gross formula Gd@C82O8(OH)20. Fourier-transformed infrared (FTIR) spectroscopy was used to study the structure and spectroscopic properties of the complexes in combination with the DFTB3 electronic structure calculations and infrared spectra simulations. It was shown that the main IR spectral features are formed by a fullerenole C82 cage that allows one to consider the force constants at the DFTB3 level of theory without consideration of gadolinium endohedral ions inside the carbon cage. Based on the comparison of experimental FTIR and theoretical DFTB3 IR spectra, it was found that oxidation of the C82 cage causes the formation of Gd@C82O28H20, with a breakdown of the integrity of the parent C82 cage with the formation of pores between neighboring carbonyl and carboxyl groups. The Gd@C82O6(OOH)2(OH)18 endohedral complex with epoxy, carbonyl and carboxyl groups was considered the most reliable fullerenole structural model.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
School of Non-Ferrous Metals and Materials Science, Siberian Federal University, Krasnoyarsk 660041, Russia
Laboratory for Digital Controlled Drugs and Theranostics, Federal Research Center Krasnoyarsk Scientific Center of the Siberian Branch of the RAS, Krasnoyarsk 660036, Russia
Laboratory for Biomolecular and Medical Technologies, Prof. V.F. Voino-Yasenetsky Krasnoyarsk State Medical University, Krasnoyarsk 660022, Russia
Department of Physics, Tomsk State University, Tomsk 634050, Russia
Department of Chemistry, Kyungpook National University, Daegu 41566, Republic of Korea

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Artyushenko, P. V.; Shchugoreva, I. A.; Rogova, A. V.; Vnukova, N. G.; Внукова, Наталья Григорьевна; Churilov, G. N.; Чурилов, Григорий Николаевич; Shestakov, N. P.; Шестаков, Николай Петрович; Tchaikovskaya, O. N.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Avramov, P. V.
}
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12.

Zhandun, V. S.
Magnetic and electronic properties of M3B2O6 (Me=Mn, Fe, Co, Ni) kotoites: representation analysis and DFT calculations / V. S. Zhandun, O. N. Draganyuk // V International Baltic Conference on Magnetism. IBCM : Book of abstracts. - 2023. - P. 149. - Cited References: 2. - РНФ № 22-22-20024 ; Красноярский регион. фонд науки

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS

Доп.точки доступа:
Draganyuk, O. N.; Драганюк, Оксана Николаевна; Жандун, Вячеслав Сергеевич; International Baltic Conference on Magnetism(5 ; 2023 ; Aug. 20-24 ; Svetlogorsk, Russia); Балтийский федеральный университет им. И. Канта
}
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13.

Electronic transport in Cr2GeC and Cr2-xMnxGeC thin films grown by magnetron sputtering / A. S. Tarasov, M. V. Rautskii, A. V. Lukyanenko [et al.] // V International Baltic Conference on Magnetism. IBCM : Book of abstracts. - 2023. - P. 130. - Cited References: 5. - РФН № 21-12-00226

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS
Siberian Federal University

Доп.точки доступа:
Tarasov, A. S.; Тарасов, Антон Сергеевич; Rautskii, M. V.; Рауцкий, Михаил Владимирович; Lukyanenko, A. V.; Лукьяненко, Анна Витальевна; Bondarev, M. A.; Бондарев, Михаил Александрович; Lyashchenko, S. A.; Лященко, Сергей Александрович; Andryushchenko, T. A.; Varnakov, S. N.; Варнаков, Сергей Николаевич; International Baltic Conference on Magnetism(5 ; 2023 ; Aug. 20-24 ; Svetlogorsk, Russia); Балтийский федеральный университет им. И. Канта
}
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14.

Ferromagnetic silicides and germanides epitaxial films and multilayered hybrid structures: Synthesis, magnetic and transport properties / A. S. Tarasov, A. V. Lukyanenko, I. A. Yakovlev [et al.] // Bull. Russ. Acad. Sci.: Phys. - 2023. - Vol. 87, Suppl. 1. - P. S133-S146, DOI 10.1134/S1062873823704518. - Cited References: 54. - The authors thank the laboratory of Magnetic MAX Materials created under Megagrant project (agreement no. 075-15-2019-1886) for providing experimental equipment and the Collective Use Center at the Krasnoyarsk Scientific Center (Siberian Branch, Russian Academy of Sciences) for assistance. The authors also thank Professor B.A. Belyaev for FMR calculations. - Supported by the Russian Science Foundation, grant no. 23-22-10033, https://rscf.ru/project/23-22-10033/, Krasnoyarsk Regional Fund of Science . - ISSN 1062-8738. - ISSN 1934-9432
Кл.слова (ненормированные):
iron silicide -- manganese germanide -- MBE -- FMR -- electronic transport -- spintronics
Аннотация: Planar and vertical hybrid structures, which combine ferromagnetic and semiconductor layers are essential for implementation and study of spin transport phenomena in semiconductors, which is crucial for the advancement and development of spintronics. We have developed approaches for the synthesis of Fe3 + xSi1 – x epitaxial thin films and demonstrated the spin accumulation effect in multiterminal devices based on Fe3 + xSi1 – x/Si. Fe3 + xSi1 – x/Ge/Fe3Si and Fe3 + xSi1 – x/Ge/Mn5Ge3 multilayer hybrid structures were synthesized on a Si(111) substrate, study of their structural, magnetic and transport properties were performed. The effect of synthesis conditions on the growth of epitaxial structures and on their magnetic and transport properties was discussed. The results obtained may prove valuable in the development and fabrication of spintronic devices.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center “Krasnoyarsk Scientific Center”, Siberian Branch, Russian Academy of Sciences, 660036, Krasnoyarsk, Russia
Institute of Engineering Physics and Radio Electronics, Siberian Federal University, 660041, Krasnoyarsk, Russia
Federal Research Center “Krasnoyarsk Scientific Center”, Siberian Branch, Russian Academy of Sciences, 660036, Krasnoyarsk, Russia

Доп.точки доступа:
Tarasov, A. S.; Тарасов, Антон Сергеевич; Lukyanenko, A. V.; Лукьяненко, Анна Витальевна; Yakovlev, I. A.; Яковлев, Иван Александрович; Tarasov, I. A.; Тарасов, Иван Анатольевич; Bondarev, I. A.; Бондарев, Илья Александрович; Sukhachev, A. L.; Сухачев, Александр Леонидович; Shanidze, L. V.; Шанидзе, Лев Викторович; Smolyakov, D. A.; Смоляков, Дмитрий Александрович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Volkov, N. V.; Волков, Никита Валентинович
}
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15.

Possibilities of controlling the quantum states of hole qubits in an ultrathin germanium layer using a magnetic substrate: Results from ab initio calculations / A. N. Chibisov, M. A. Chibisova, A. V. Prokhorenko [et al.] // Nanomaterials. - 2023. - Vol. 13, Is. 23. - Ст. 3070, DOI 10.3390/nano13233070. - Cited References: 36. - This work was supported by the Russian Science Foundation of the Russian Federation (project No. 22-23-01186). The authors would like to thank them for providing access to the HPC cluster at the Center for Shared Use of Scientific Equipment and the Center for Processing and Storage of Scientific Data of the Far Eastern Branch of the Russian Academy of Sciences and the Joint Supercomputer Center of the Russian Academy of Sciences (JSCC RAS) . - ISSN 2079-4991
Кл.слова (ненормированные):
density functional theory -- quantum state -- hole qubit -- electronic structure -- electric field
Аннотация: Using density functional theory in the noncollinear approximation, the behavior of quantum states of hole qubits in a Ge/Co:ZnO system was studied in this work. A detailed analysis of the electronic structure and the distribution of total charge density and hole states was carried out. It was shown that in the presence of holes, the energetically more favorable quantum state is the state |0˃, in contrast to the state |1˃ when there is no hole in the system. The favorability of hole states was found to be dependent on the polarity of the applied electric field.

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Держатели документа:
Computing Center, Far Eastern Branch of the Russian Academy of Sciences, Khabarovsk 680000, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Laboratory of Chemical Engineering Thermodynamics, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China

Доп.точки доступа:
Chibisov, Andrey N.; Chibisova, Mary A.; Prokhorenko, Anastasiia V.; Obrazcov, Kirill V.; Fedorov, A. S.; Федоров, Александр Семенович; Yu, Yang-Xin
}
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16.

Zhandun, V. S.
Doping-induced changes in the electronic and magnetic properties of Mn- and Cr-based MAX phases / V. S. Zhandun, O. N. Draganyuk, N. G. Zamkova // V International Baltic Conference on Magnetism. IBCM : Book of abstracts. - 2023. - P. 17. - Cited References: 2. - РНФ № 23-22-10020

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS
Siberian Federal University

Доп.точки доступа:
Draganyuk, O. N.; Драганюк, Оксана Николаевна; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Жандун, Вячеслав Сергеевич; International Baltic Conference on Magnetism(5 ; 2023 ; Aug. 20-24 ; Svetlogorsk, Russia); Балтийский федеральный университет им. И. Канта
}
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17.

Growth process, structure and electronic properties of Cr2GeC and Cr2-xMnxGeC thin films prepared by magnetron sputtering / A. S. Tarasov, S. A. Lyaschenko, M. V. Rautskii [et al.] // Processes. - 2023. - Vol. 11, Is. 8. - Ст. 2236, DOI 10.3390/pr11082236. - Cited References: 43. - This study was supported by the Russian Science Foundation, project no. 21-12-00226. - The authors thank the laboratory of the Magnetic MAX Materials created under the Megagrant project (agreement no. 075-15-2019-1886) for providing experimental equipment and the Collective Use Center at the Krasnoyarsk Scientific Center (Siberian Division, Russian Academy of Sciences) for assistance . - ISSN 2227-9717
Кл.слова (ненормированные):
MAX phase -- thin film -- magnetron sputtering -- electronic transport -- optical spectra
Аннотация: The growth and phase formation features, along with the influence of structure and morphology on the electronic, optical, and transport properties of Cr2GeC and Cr2-xMnxGeC MAX phase thin films synthesized by magnetron sputtering technique, were studied. It was found that the Cr:Ge:C atomic ratios most likely play the main role in the formation of a thin film of the MAX phase. A slight excess of carbon and manganese doping significantly improved the phase composition of the films. Cr2GeC films with a thicknesses exceeding 40 nm consisted of crystallites with well-developed facets, exhibiting metallic optical and transport properties. The hopping conduction observed in the Cr2-xMnxGeC film could be attributed to the columnar form of crystallites. Calculations based on a two-band model indicated high carrier concentrations N, P and mobility μ in the best-synthesized Cr2GeC film, suggesting transport properties close to single crystal material. The findings of this study can be utilized to enhance the growth technology of MAX phase thin films.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Institute of Chemistry and Chemical Technology, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Krasnoyarsk Scientific Center, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia

Доп.точки доступа:
Tarasov, A. S.; Тарасов, Антон Сергеевич; Lyashchenko, S. A.; Лященко, Сергей Александрович; Rautskii, M. V.; Рауцкий, Михаил Владимирович; Lukyanenko, A. V.; Лукьяненко, Анна Витальевна; Andryushchenko, T. A.; Андрющенко, Татьяна Александровна; Solovyov, Leonid A.; Yakovlev, I. A.; Яковлев, Иван Александрович; Maximova, O. A.; Максимова, Ольга Александровна; Shevtsov, D. V.; Шевцов, Дмитрий Валентинович; Bondarev, M. A.; Бондарев, Михаил Александрович; Bondarev, I. A.; Бондарев, Илья Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Varnakov, S. N.; Варнаков, Сергей Николаевич
}
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18.

Characteristics of nanocomplexes with iron Fe3+ in Glass Ionomer Cement powder by ESR method / V. V. Shapovalov, V. A. Shapovalov, Yu. A. Sluzhbin [et al.] // Phys. Solid State. - 2023. - Vol. 65, Is. 2. - P. 296-298, DOI 10.21883/PSS.2023.02.55415.489. - Cited References: 13 . - ISSN 1063-7834. - ISSN 1090-6460
Кл.слова (ненормированные):
Electronic Spin Resonance (ESR) -- nanocrystals -- crystal field potential -- intensity of ESR lines
Аннотация: The study is part of nanomedical biotechnology and is carried out by probing these systems using the Electronic Spin Resonance (ESR) method. The paper investigates Glass Ionomer Cement powder widely used in dental practice Glass Ionomer Cement C-Plus Triplekit-TM. To assess the quality of Glass Ionomer Cement and use ESR radiospectroscopy in the range from low (T=4.2 K) to room (T=300 K) temperatures. A new characteristic of compounds with nanocomplexes of magnetic iron ions Fe3+ is applied.

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Публикация на русском языке Характеристика нанокомплексов c железом Fe3+ в порошке стеклоиномерного цемента методом ЭПР [Текст] / V. V. Shapovalov, В. А. Шаповалов, Ю. А. Службин [и др.] // Физ. тверд. тела. - 2023. - Т. 65 Вып. 2. - С. 302-304

Держатели документа:
Organization “Math for America”, New York, USA
Galkin Donetsk Institute for Physics and Enginireeng, Donetsk, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB, Russian Academy of Sciences, Krasnoyarsk, Russia

Доп.точки доступа:
Shapovalov, V. V.; Shapovalov, V. A.; Sluzhbin, Yu. A.; Drokina, T. V.; Дрокина, Тамара Васильевна; Vorotynov, A. M.; Воротынов, Александр Михайлович; Valkov, V. I.
}
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19.

Raman scattering, absorption and luminescence spectroscopy of CoSiF6·6H2O crystal and CoSiF6·6H2O:Mn4+ red-emitting phosphor / Y. V. Gerasimova, A. S. Aleksandrovsky, N. M. Laptash [et al.] // Opt. Mater. - 2023. - Vol. 144. - Ст. 114343, DOI 10.1016/j.optmat.2023.114343. - Cited References: 30. - The reported study was funded by Russian Science Foundation , Government of Krasnoyarsk Territory and Krasnoyarsk Regional Foundation of Science according to the research project ‘‘Synthesis, spectral and magnetic properties of ABF6·6H2O systems, new materials for photonics.” No. 23-22-10037 . https://rscf.ru/en/project/23-22-10037/ . Usage of equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center “Krasnoyarsk Science Center SB RAS is acknowledged. We thank A. Yu. Mamaev for recording the luminesce spectra of CoSiF6·6H2O:Mn 4+ . - ISSN 0925-3467. - ISSN 1873-1252
Кл.слова (ненормированные):
Phase transition -- Dynamics -- Raman -- Electronic excitations -- Luminescence -- Tanabe-Sugano
Аннотация: CoSiF6·6H2O and CoSiF6·6H2O:Mn4+ crystals were investigated by means of Raman, optical absorption, and luminescence spectroscopy. Absorption spectra of CoSiF6·6H2O are analyzed by Tanabe-Sugano technique and are proved to be well-describable at crystal field strength Dq = 1000 cm−1, and Racah parameters B = 896 cm−1, C = 4408 cm−1, Dq/B = 1.116. Raman spectroscopy reveals a phase transition associated with the ordering of both the CoO6 and SiF6 octahedra, which occurs through the ordering of the H2O subsystem. Luminescence spectrum of Mn4+ ions in CoSiF6·6H2O lattice consists of six components corresponding to Stokes and anti-Stokes emission from 2E state of Mn4+ ion at vibrational frequencies of MnF6 octahedron ν6 = 230 cm−1, ν4 = 335 cm−1, and ν3 = 645 cm−1. Quantum efficiency of red emission maximizes at excitation wavelength 357 nm and equals to 5%. Decrease of quantum efficiency in comparison to other related materials is explained by absorption of Co2+ ions and non-radiative relaxation in the Co2+ subsystem.

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Держатели документа:
Kirensky Institute of Physics, Siberian Branch of RAS, Krasnoyarsk, 660036, Russian Federation
Institute of Chemistry, Far Eastern Branch of RAS, Vladivostok, 690022, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Gerasimova, Yu. V.; Герасимова, Юлия Валентиновна; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Laptash, N. M.; Krylov, A. S.; Крылов, Александр Сергеевич; Gerasimov, M. A.; Герасимов, Максим Алексеевич; Dubrovskiy, A. A.; Дубровский, Андрей Александрович
}
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20.

    Анализ электронной структуры поверхности эпитаксиальной max-фазы (Cr0,5Mn0,5)2GaC методом спектральной эллипсометрии / С. А. Лященко, В. С. Жандун, Т. А. Андрющенко [и др.] // Магнитные материалы. Новые технологии : тез. докл. IX Байкал. междунар. конф. BICMM-2023 / чл. прогр. ком.: S. S. Aplesnin [et al.] ; чл. орг. ком. R. S. Iskhakov [et al.]. - Иркутск, 2023. - С. 165-166, DOI 10.26516/978-5-9624-2178-0.2023.1-207. - Библиогр.: 4 . - ISBN 978-5-962402178-0
   Перевод заглавия: Electronic structure analysis of (Cr0,5Mn0,5)2GaC epitaxial max-phase surface by spectral ellipsometry

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

Доп.точки доступа:
Аплеснин, Сергей Степанович \чл. прогр. ком.\; Aplesnin, S. S.; Балаев, Дмитрий Александрович \чл. прогр. ком.\; Balaev, D. A.; Овчинников, Сергей Геннадьевич \чл. прогр. ком.\; Ovchinnikov, S. G.; Исхаков, Рауф Садыкович \чл. орг. ком.\; Iskhakov, R. S.; Лященко, Сергей Александрович; Lyashchenko, S. A.; Жандун, Вячеслав Сергеевич; Zhandun, V. S.; Андрющенко, Татьяна Александровна; Шевцов, Дмитрий Валентинович; Shevtsov, D. V.; Максимова, Ольга Александровна; Maximova, O. A.; Варнаков, Сергей Николаевич; Varnakov, S. N.; Овчинников, Сергей Геннадьевич; Байкальская международная конференция "Магнитные материалы. Новые технологии"(9 ; 2023 ; сент. ; 11-14 ; Байкальск); "Магнитные материалы. Новые технологии", Байкальская международная конференция(9 ; 2023 ; сент. ; 11-14 ; Байкальск); "Magnetic materials. New tecnologies", Baikal International Conference(9 ; 2023 ; Sept. ; 11-14 ; Baikalsk); Иркутский государственный университет
}
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