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Ab initio LC-DFT study of graphene, multilayer graphenes and graphite / P. V. Avramov [et al.] // Chem. Phys. Lett. - 2011. - Vol. 508, Is. 1-3. - P. 86-89, DOI 10.1016/j.cplett.2011.04.016. - Cited References: 32. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. . - ISSN 0009-2614

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
DENSITY
   NANORIBBONS
   PERFORMANCE
   FUNCTIONALS
   FULLERENE
   COBALT
   FILMS
Аннотация: Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.

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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
[Avramov, Pavel V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, Hiroshi
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Methane oxidation over A-site ordered and disordered Sr0.8Gd0.2CoO3−δ perovskites / S. N. Vereshchagin [et al.] // Chem. Commun. - 2014. - Vol. 50, Is. 46. - P. 6112-6115, DOI 10.1039/c4cc00913d. - Cited References: 20. - The authors acknowledge the financial support from SB RAS project N 38 (2012) and RFBR grant 13-02-00358. . - ISSN 1359-7345. - ISSN 1364-548X

РУБ Chemistry, Multidisciplinary
Рубрики:
MEMBRANE REACTORS
   OXYGEN
   OXIDES
   PERFORMANCE
   COMBUSTION
   FEATURES
   PHASES
Аннотация: A tetragonal phase Sr0.8Gd0.2CoO3−δ with ordered Gd3+/Sr2+ ions and oxygen vacancy sites is found to be about five times less active in the reaction of methane combustion than a quenched cubic perovskite phase with randomly distributed (disordered) Gd3+/Sr2+ ions over the A-sites of the crystal lattice.

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Krasnoyarsk 660036, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Vereshchagin, S. N.; Solovyov, L. A.; Соловьев, Леонид Александрович; Rabchevskii, E. V.; Dudnikov, V. A.; Дудников, Вячеслав Анатольевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Anshits, A. G.; Аншиц, Александр Георгиевич; SB RAS project [38]; RFBR [13-02-00358]
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New method for regulating the activity of ABO3 perovskite catalysts / S. N. Vereshchagin [et al.] // Kinet. Catal. - 2015. - Vol. 56, Is. 5. - P. 640-645, DOI 10.1134/S0023158415040199. - Cited References:23. - This work was supported in part by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (grant no. NSh-2886.2014.2). . - ISSN 0023. - ISSN 1608-3210. -

РУБ Chemistry, Physical
Рубрики:
MEMBRANE REACTORS
   METHANE COMBUSTION
   OXIDATION
   OXIDES
   OXYGEN
   PERFORMANCE
   FEATURES
   PHASES
   CO
Кл.слова (ненормированные):
perovskite -- cobalt -- methane -- deep oxidation -- oxidative condensation
Аннотация: A new possibility of changing the activity and selectivity of perovskite catalysts in the oxidative conversion of methane was demonstrated using the Sr x Gd1–x CoO3–δ (0.5 < x < 0.9) compounds as an example. It was established that, at the same chemical composition, the disordering of Sr2+/Gd3+ ions over the A positions of the crystal structure led to a significant increase in activity in the deep oxidation reaction of CH4, as compared with the samples with an ordered distribution of cations.

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Публикация на русском языке Новый способ регулирования активности катализаторов АВО3 со структурой перовскита [Текст] / С. Н. Верещагин [и др.] // Кинетика и катализ. - М. : Наука, 2015. - Т. 56 № 5. - С. 649-664

Держатели документа:
Russian Acad Sci, Siberian Branch, Inst Chem & Chem Technol, Krasnoyarsk 660036, Russia.
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Vereshchagin, S. N.; Solov'ev, L. A.; Соловьев, Леонид Александрович; Rabchevskii, E. V.; Dudnikov, V. A.; Дудников, Вячеслав Анатольевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Anshits, A. G.; Аншиц, Александр Георгиевич; Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools [NSh-2886.2014.2]
}
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    Catalytic properties and nature of active centers of ferrospheres in oxidative coupling of methane / A. G. Anshits [et al.] // Appl. Catal. A-Gen. - 2016. - Vol. 524. - P. 192-199, DOI 10.1016/j.apcata.2016.06.032. - Cited References:47. - This study was supported by the Russian Science Foundation (project no. 14-13-00289). . - ISSN 0926-860X. - ISSN 1873-3875
   Перевод заглавия: Каталитические свойства и природа активных центров ферросфер в оксидативной связи метана

РУБ Chemistry, Physical + Environmental Sciences
Рубрики:
GLASS CRYSTAL CATALYSTS
   MAGNETIC-PROPERTIES
   PROFILE REFINEMENT
   FLY-ASH
   MOSSBAUER
   MICROSPHERES
   PERFORMANCE
   CONVERSION
   ETHYLENE
   OXIDE
Кл.слова (ненормированные):
Methane coupling -- Active center -- Ferrospinel -- Mossbauer spectroscopy
Аннотация: Ferrospheres with the Fe2O3 content in the range from 76 to 97 wt% were applied as catalysts for the oxidative coupling of methane (OCM). To identify their phase composition and distribution of iron sites, the ferrospheres were characterized by X-ray powder diffraction and Mossbauer spectroscopy before and after the OCM reaction. Magnetite-based ferrite spinel, hematite and aluminosilicate glasses were established to be the main phases. The ferrospinel of all ferrospheres partially oxidized to hematite after the OCM reaction. It was established that the yield of C-2-hydrocarbons sharply increased at the ferrospheres with Fe2O3 content higher than 89 wt% The spinel phase of these ferrospheres includes Fevv3+(B) sites with a Ca2+ tetrahedral cation and an octahedral cation vacancy among the nearest neighbors. A linear correlation between the yield of C-2-hydrocarbons (ethane and ethylene) and the content of such sites was established, thus indicating that their electrophilic oxygen species participate in selective CH4 conversion to C2H6. (C) 2016 Elsevier B.V. All rights reserved.

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Держатели документа:
Russian Acad Sci, Siberian Branch, Inst Chem & Chem Technol, Akad Gorodok 50-24, Krasnoyarsk 660036, Russia.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Akad Gorodok 50-38, Krasnoyarsk 660036, Russia.
Univ Rostock, Leibniz Inst Katalyse eV, Albert Einstein Str 29 a, D-18059 Rostock, Germany.

Доп.точки доступа:
Anshits, A. G.; Bayukov, O. A.; Баюков, Олег Артемьевич; Kondratenko, E. V.; Anshits, N. N.; Pletnev, O. N.; Плетнев, Олег Николаевич; Rabchevskii, E. V.; Solovyov, L. A.; Russian Science Foundation [14-13-00289]
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Phase transformation behavior of Sr0.8Gd0.2CoO3-delta perovskite in the vicinity of order-disorder transition / S. N. Vereshchagin [et al.] // Thermochim. Acta. - 2017. - Vol. 655. - P. 34-41, DOI 10.10164/j.tca.2017.06.003. - Cited References:40. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research project #16-43-240505 p_a and #16-02-00507A. . - ISSN 0040-6031. - ISSN 1872-762X

РУБ Thermodynamics + Chemistry, Analytical + Chemistry, Physical
Рубрики:
OXYGEN SORPTION
   OXIDES
   PERFORMANCE
   DIFFUSE
   LN
Кл.слова (ненормированные):
Perovskite -- Ruddlesden-Popper phase -- Order-disorder -- Phase transition -- DSC
Аннотация: The phase transformation behavior of a single-phase tetragonal Sr0.8Gd0.2CoO3-δ (with ordered distribution of Sr2+/Gd3+ cations and anion vacancies) was investigated by TG–DSC and XRD at 1100–1473 K and oxygen partial pressure p(O2) from 1 to 5·104 Pa. The first-order smeared order-disorder (o-d) phase transition involving heat absorption was observed at about 1383 K under O2-Ar flow with p(O2) > 2.5 kPa. The crystal structure of the high-temperature phase was found to be cubic perovskite with disordered Sr2+/Gd3+ cations and anion vacancies. The temperature of o-d transition at p(O2) > 2.5 kPa was not influenced by the heating rate or oxygen partial pressure. It was shown that at p(O2) < 2.5 kPa the o-d transition gives rise to Sr0.8Gd0.2CoO3−δ decomposition to form CoO and Sr2.4Gd0.6Co2O7-δ − Ruddlesden-Popper type phase with novel composition. The phase boundaries between the ordered tetragonal Sr0.8Gd0.2CoO3−δ, disordered cubic Sr0.8Gd0.2CoO3−δ and CoO + Sr2.4Gd0.6Co2O7-δ composite as a function of temperature and p(O2) values were determined.

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Держатели документа:
Inst Chem & Chem Technol, Krasnoyarsk 660036, Russia.
Kirensky Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Vereshchagin, S. N.; Dudnikov, V. A.; Дудников, Вячеслав Анатольевич; Shishkina, N. N.; Solovyov, L. A.; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund [16-43-240505 p_a, 16-02-00507A]
}
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    Верещагин, С. Н.
    Изучение фазового перехода порядок-беспорядок в нестехиометрическом Sr-Gd-кобальтате методами ДСК, ТГ и РСА / С. Н. Верещагин, В. А. Дудников, Л. А. Соловьев // Журн. СФУ. Сер. "Химия". - 2016. - Т. 9, № 3. - С. 326-336 ; J. Sib. Fed. Univ. Chem., DOI 10.17516/1998-2836-2016-9-3-326-336. - Библиогр.: 26. - Исследование выполнено при финансовой поддержке Российского фонда фундаментальных исследований, Правительства Красноярского края, Красноярского краевого фонда поддержки научной и научно-технической деятельности в рамках научного проекта 16-43-240505 «р_а». . - ISSN 1998-2836. - ISSN 2313-6049
   Перевод заглавия: DSC+TG and XRD study of order-disorder transition in nonstoichiometric Sr-Gd-cobaltate
Рубрики:
PEROVSKITE-TYPE OXIDES
   PHASE-TRANSITION
   OXYGEN SORPTION
   PERFORMANCE
Кл.слова (ненормированные):
perovskite -- order-disorder -- phase transition -- DSC -- перовскит -- порядок-беспорядок -- фазовый переход -- ДСК
Аннотация: Методами термического и рентгеноструктурного анализа в интервале температур 11001473 К изучен процесс взаимопревращения тетрагонального перовскита Sr ( 0.8 ) Gd ( 0.2 ) CoO ( 3-d ) с упорядоченным расположением катионов Sr/Gd и анионных вакансий в кубическую разупорядоченную модификацию. Показано, что фазовое превращение протекает как размытый фазовый переход первого рода. Процесс разупорядочения не зависит от скорости нагрева и контролируется термодинамическими характеристиками процессов в кристалле, тогда как процесс образования упорядоченной тетрагональной структуры контролируется кинетическими факторами. Проведен количественный анализ температурной зависимости теплоемкости на основе размытых фазовых переходов.
Process of interconversion of tetragonal Sr(0.8) Gd(0.2) CoO(3-d) (with ordered Sr/Gd cations and anion vacancies) to cubic one (with disordered structure) was studied by X-ray structural and thermal analysis at 1100-1473 K. It was shown that the transformation is a first order diffuse phase transition. The ramp rate does not affect cation and anion vacancies disordering which is controlled by thermodynamic parameters of the processes in the solid whereas cubic to tetragonal transition is kinetically controlled. A theory of diffuse phase transition was applied to quantitatively analyze heat capacity temperature dependence.

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Держатели документа:
Институт химии и химической технологии СО РАН
Институт физики им. Л. В. Киренского СО РАН

Доп.точки доступа:
Дудников, Вячеслав Анатольевич; Dudnikov, V. A.; Соловьев, Леонид Александрович; Solovyov L. A.; Vereshchagin S. N.

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    Facile synthesis of the desired red phosphor Li2Ca2Mg2Si2N6:Eu2+ for high CRI white LEDs and plant growth LED device / X. Yang [et al.] // J. Am. Ceram. Soc. - 2020. - Vol. 103, Is. 3. - P. 1773-1781, DOI 10.1111/jace.16858. - Cited References: 34. - National Natural Science Foundations of China, Grant/Award Number: 21671070 and 51802101; Project GDUPS; Natural Science Foundation of Guangdong Province, Grant/Award Number: 2018A030310217; Guangzhou Science & Technology Project, Grant/Award Number: 201704030086; Guangdong Provincial Special Fund for Modern Agriculture Industry Technology Innovation Teams; National Undergraduate Innovation and Entrepreneurship Training Program granted for Gening Xie, Grant/Award Number: 201910564035 . - ISSN 0002-7820. - ISSN 1551-2916
   Перевод заглавия: Простой синтез красного люминофора Li2Ca2Mg2Si2N6: Eu2+, необходимого для белых светодиодов с высоким CRI, и светодиодных устройств для роста растений

РУБ Materials Science, Ceramics
Рубрики:
IN-GLASS
   LUMINESCENCE
   PERFORMANCE
   EFFICIENT
   EMISSION
   ROUTE
Кл.слова (ненормированные):
high CRI white LEDs -- Li2Ca2Mg2Si2N6:Eu2+ -- phosphor -- plant growth LED device
Аннотация: The red emission with suitable peak wavelength and narrow band is acutely required for high color rendering index (CRI) white LEDs without at the cost of the luminous efficacy. Herein, the Li2Ca2Mg2Si2N6:Eu2+ red phosphor was prepared with facile solid‐state method using Ca3N2, Mg3N2, Si3N4, Li3N, and Eu2O3 as the safety raw materials under atmospheric pressure for the first time, which shows red emission peaking at 638 nm with full width at half maximum (FWHM) of 62 nm under blue light irradiation and becomes the desired red phosphor to realize the balance between luminous efficacy and high CRI in white LEDs. The morphology, structure, luminescence properties, thermal quenching behavior, and chromaticity stability of the Li2Ca2Mg2Si2N6:Eu2+ phosphor are investigated in detail. Concentration quenching occurs when the Eu2+ content exceeds 1.0 mol%, whereas high‐temperature photoluminescent measurements show a 32% drop from the room‐temperature efficiency at 423 K. In view of the excellent luminescence performances of Li2Ca2Mg2Si2N6:Eu2+ phosphor, a white LEDs with CRI of 91 as a proof‐of‐concept experiment was fabricated by coating the title phosphor with Y3Al5O12:Ce3+ on a blue LED chip. In addition, the potential application of the title phosphor in plant growth LED device was also demonstrated. All the results indicate that Li2Ca2Mg2Si2N6:Eu2+ is a promising red‐emitting phosphor for blue LED‐based high CRI white LEDs and plant growth lighting sources.

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South China Agr Univ, Coll Hort, Guangzhou, Guangdong, Peoples R China.
South China Agr Univ, Coll Mat & Energy, Guangdong Prov Engn Technol Res Ctr Opt Agr, Guangzhou 510642, Guangdong, Peoples R China.
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk, Russia.
Siberian Fed Univ, Krasnoyarsk, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk, Russia.

Доп.точки доступа:
Yang, Xiang; Zhang, Y.u.; Zhang, Xuejie; Chen, Jian; Huang, Haisen; Wang, Dongsheng; Chai, Xirong; Xie, Gening; Molokeev, M. S.; Молокеев, Максим Сергеевич; Zhang, Haoran; Liu, Yingliang; Lei, Bingfu
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Effect of mechanical activation on the thermoelectric properties of Sr1-xSmxTiO3 ceramics / Y. S. Orlov, S. N. Vereshchagin, S. V. Novikov [et al.] // Ceram. Int. - 2021. - Vol. 47, Is. 20. - P. 28992-28999, DOI 10.1016/j.ceramint.2021.07.060. - Cited References: 31. - This study was supported by the Russian Science Foundation, project no. 19-72-00097 . - ISSN 0272-8842. - ISSN 1873-3956

РУБ Materials Science, Ceramics
Рубрики:
SRTIO3
   LA
   MICROSTRUCTURE
   CONDUCTIVITY
   PERFORMANCE
   FIGURE
   MERIT
Кл.слова (ненормированные):
Strontium titanate solid solutions -- Thermoelectric oxide materials -- Mechanochemical activation
Аннотация: The Sr1-xSmxTiO3 (х = 0.025, 0.05, 0.075, 0.1, 0.2) strontium titanate solid solutions were prepared from oxides and carbonates using a conventional ceramic technology based on the mechanochemical activation. The electrical conductivity and Seebeck coefficient of the synthesized compounds were measured in the temperature range from 300 to 800 K. We found that the properties of the samples significantly depend on the preliminary mechanochemical activation. The thermoelectric power factor attains maximum value in the hydrogen reduced samples with concentration of х = 0.05 and 0.075 obtained from nanoparticles: 5.5 μW/(cm · K2) for Sr0.95Sm0.05TiO3 (580 K) and 4.10 μW/(cm · K2) for Sr0.925Sm0.075TiO3 (650 K). An increase in the annealing temperature of mechanically activated samples leads to an even greater increase in electrical conductivity and power factor: 9.2 μW/(cm · K2) for Sr0.925Sm0.075TiO3 (650 K).

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Держатели документа:
Russian Acad Sci, Siberian Branch, Krasnoyarsk Sci Ctr, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk Sci Ctr, Siberian Branch, Krasnoyarsk 660036, Russia.
Ioffe Inst, St Petersburg 194021, Russia.

Доп.точки доступа:
Orlov, Yu. S.; Орлов, Юрий Сергеевич; Vereshchagin, S. N.; Novikov, S., V; Burkov, A. T.; Borus, A. A.; Борус, Андрей Андреевич; Sitnikov, M., V; Solovyov, L. A.; Volochaev, M. N.; Волочаев, Михаил Николаевич; Dudnikov, V. A.; Дудников, Вячеслав Анатольевич; Russian Science FoundationRussian Science Foundation (RSF) [19-72-00097]
}
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Low cost embedded copper mesh Based on cracked template for highly durability transparent EMI shielding films / A. S. Voronin, Y. V. Fadeev, M. O. Makeev [et al.] // Materials. - 2022. - Vol. 15, Is. 4. - Ст. 1449, DOI 10.3390/ma15041449. - Cited References: 55. - This research work was supported by the Ministry of Science and Higher Education of the Russian Federation within the framework of state tasks No. 0287-2021-0026 and No. 0705-2020-0032 . - ISSN 1996-1944

РУБ Chemistry, Physical + Materials Science, Multidisciplinary + Metallurgy & Metallurgical Engineering + Physics, Applied + Physics, Condensed Matter
Рубрики:
PERFORMANCE
   REALIZATION
   ELECTRODE
   NANOMESH
   PATTERN
Кл.слова (ненормированные):
transparent electromagnetic interference (EMI) shielding films -- cracked template -- electroplating -- photocurable resin -- embedded mesh -- durability
Аннотация: Embedded copper mesh coatings with low sheet resistance and high transparency were formed using a low-cost Cu seed mesh obtained with a magnetron sputtering on a cracked template, and subsequent operations electroplating and embedding in a photocurable resin layer. The influence of the mesh size on the optoelectric characteristics and the electromagnetic shielding efficiency in a wide frequency range is considered. In optimizing the coating properties, a shielding efficiency of 49.38 dB at a frequency of 1 GHz, with integral optical transparency in the visible range of 84.3%, was obtained. Embedded Cu meshes have been shown to be highly bending stable and have excellent adhesion strength. The combination of properties and economic costs for the formation of coatings indicates their high prospects for practical use in shielding transparent objects, such as windows and computer monitors.

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Держатели документа:
Russian Acad Sci, Dept Mol Elect, Fed Res Ctr, Krasnoyarsk Sci Ctr,Siberian Branch,FRC,KSC,SB,RA, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Sch Engn & Construct, Krasnoyarsk 660041, Russia.
Bauman Moscow State Syst Univ, Lab EMI Shielding Mat, Moscow 105005, Russia.
Russian Acad Sci, Lab Reinforced Plast, NN Semenov Fed Res Ctr Chem Phys, Moscow 119991, Russia.
Siberian Fed Univ, Sch Nonferrous Met & Mat Sci, Krasnoyarsk 660041, Russia.
Reshetnev Siberian Univ Sci & Technol, Dept Aircraft, Krasnoyarsk 660037, Russia.
Siberian Fed Univ, Sch Engn Phys & Radio Elect, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Lab Radiospectroscopy & Spintron, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia.
Reshetnev Siberian Univ Sci & Technol, Sci & Training Ctr Space Res, Krasnoyarsk 660037, Russia.
Reshetnev Siberian Univ Sci & Technol, High Technol Inst, Krasnoyarsk 660037, Russia.
Tomsk Polytech Univ, Lab Radiat & Plasma Technol, Tomsk 634050, Russia.
Russian Acad Sci, Lab Radiophoton, Siberian Branch, VE Zuev Inst Atmospher Opt, Tomsk 634055, Russia.
Russian Acad Sci, Lab Photon Mol Syst, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia.
LLC Res & Prod Co Spectehnauka, Krasnoyarsk 660043, Russia.

Доп.точки доступа:
Voronin, Anton S.; Fadeev, Yurii V.; Makeev, Mstislav O.; Mikhalev, Pavel A.; Osipkov, Alexey S.; Provatorov, Alexander S.; Ryzhenko, Dmitriy S.; Yurkov, Gleb Y.; Simunin, Mikhail M.; Karpova, Darina V.; Lukyanenko, A. V.; Лукьяненко, Анна Витальевна; Kokh, Dieter; Bainov, Dashi D.; Tambasov, I. A.; Тамбасов, Игорь Анатольевич; Nedelin, Sergey V.; Zolotovsky, Nikita A.; Khartov, Stanislav V.; Ministry of Science and Higher Education of the Russian Federation [0705-2020-0032]; [0287-2021-0026]
}
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