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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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