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    Biodegradable microcarriers for herbicide delivery / S. Thomas, R. V, H. J. Maria [и др.] // Биотехнология новых материалов - окружающая среда - качество жизни : материалы IV Международной научной конференция : Красноярск, 10–13 октября 2021 г. - Красноярск, 2021. - С. 156-159
   Перевод заглавия: Биоразлагаемые микроносители для доставки гербицидов

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Доп.точки доступа:
Thomas, S.; V, R.; Maria, H. J.; Kiselev, E. G.; Киселев, Евгений Геннадьевич; Nemtsev, I. V.; Немцев, Иван Васильевич; "Biotechnology of new materials - environment - quality of life", International scientific conference(4 ; 2021 ; Oct. ; Krasnoyarsk (on-line)); "Биотехнология новых материалов - окружающая среда - качество жизни", международная научная конференция(4 ; 2021 ; окт. ; Красноярск (on-line)); Сибирский федеральный университет
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Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001) / V. A. Nasluzov [et al.] // J. Chem. Phys. - 2001. - Vol. 115, Is. 17. - P. 8157-8171, DOI 10.1063/1.1407001. - Cited References: 88 . - ISSN 0021-9606

РУБ Physics, Atomic, Molecular & Chemical
Рубрики:
TRANSITION-METAL ATOMS
   AB-INITIO
   OXIDE SURFACES
   ELECTRONIC-PROPERTIES
   ENERGY CALCULATIONS
   MOLECULAR-DYNAMICS
   MOTT-LITTLETON
   MADELUNG FIELD
   IONIC-CRYSTAL
   MGO
Кл.слова (ненормированные):
Atoms -- Binding energy -- Computer simulation -- Electron energy levels -- Electronic structure -- Magnesia -- Oxygen -- Palladium -- Polarization -- Probability density function -- Quantum theory -- Relaxation processes -- Charged defects -- Cluster embedding -- Elastic polarizable environment -- Electron affinity -- Oxygen vacancies -- Adsorption
Аннотация: Adsorption complexes of palladium atoms on F-s, F-s(+), F-s(2+), and O2- centers of MgO(001) surface have been investigated with a gradient-corrected (Becke-Perdew) density functional method applied to embedded cluster models. This study presents the first application of a self-consistent hybrid quantum mechanical/molecular mechanical embedding approach where the defect-induced distortions are treated variationally and the environment is allowed to react on perturbations of a reference configuration describing the regular surface. The cluster models are embedded in an elastic polarizable environment which is described at the atomistic level using a shell model treatment of ionic polarizabilities. The frontier region that separates the quantum mechanical cluster and the classical environment is represented by pseudopotential centers without basis functions. Accounting in this way for the relaxation of the electronic structure of the adsorption complex results in energy corrections of 1.9 and 5.3 eV for electron affinities of the charged defects F-s(+) and F-s(2+), respectively, as compared to models with a bulk-terminated geometry. The relaxation increases the stability of the adsorption complex Pd/F-s by 0.4 eV and decreases the stability of the complex Pd/F-s(2+) by 1.0 eV, but it only weakly affects the binding energy of Pd/F-s(+). The calculations provide no indication that the metal species is oxidized, not even for the most electron deficient complex Pd/F-s(2+). The binding energy of the complex Pd/O2- is calculated at -1.4 eV, that of the complex Pd/F-s(2+) at -1.3 eV. The complexes Pd/F-s and Pd/F-s(+) exhibit notably higher binding energies, -2.5 and -4.0 eV, respectively; in these complexes, a covalent polar adsorption bond is formed, accompanied by donation of electronic density to the Pd 5s orbital. (C) 2001 American Institute of Physics.

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Krasnoyarsk 660049, Russia
Tech Univ Munich, Inst Phys & Theoret Chem, D-85747 Garching, Germany
Kemerovo State Univ, Dept Phys, Kemerovo 650043, Russia
ИХХТ СО РАН
Institute of Chemistry and Chemical Technology, Russian Academy of Sciences, 660049 Krasnoyarsk, Russian Federation
Institut fur Physikalische und Theoretische Chemie, Technische Universitat Munchen, 85747 Garching, Germany

Доп.точки доступа:
Nasluzov, V. A.; Rivanenkov, V. V.; Gordienko, A. B.; Neyman, K. M.; Birkenheuer, U.; Rosch, N.
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    Effect of ligand environment of rare-earth ions on temperature measurement performance of SrAO4:xEu3+ (A = Mo and W) phosphors / H. Gao, M. S. Molokeev, Q. Chen [et al.] // Ceram. Int. - 2022. - Vol. 48, Is. 24. - P. 36835-36844, DOI 10.1016/j.ceramint.2022.08.247. - Cited References: 58. - This work was supported by the National Natural Science Foundation of China (Grant No. 51802172) and the Natural Science Foundation of Qinghai Province (Grant No. 2021-ZJ-713) . - ISSN 0272-8842
   Перевод заглавия: Влияние лигандного окружения редкоземельных ионов на температурные характеристики люминофоров SrAO4:xEu3+ (A = Mo и W)
Кл.слова (ненормированные):
Luminescent thermometer -- Ligand environment -- Temperature measurement performance
Аннотация: Molybdate and tungstate with scheelite-type structure are excellent self-luminescent materials, which can be used as ideal hosts for the doping of rare-earth ions. In this study, a series of Eu3+-activated SrAO4 (A = Mo and W) phosphors were successfully synthesized, and their crystal structures, photoluminescence properties, and temperature measurement performance were analyzed in detail. These phosphors were excited by UV light (291 nm and 247 nm, respectively), with clear energy transfer (ET) (MoO42−→Eu3+ or WO42−→Eu3+). According to fluorescence intensity ratio (FIR) and Judd–Ofelt (J–O) theory, compared to SrWO4:0.01Eu3+ phosphor, SrMoO4:0.01Eu3+ phosphor exhibited better thermal stability, with relatively low Sa value (maximum values were 5.082 %K−1 and 20.74 %K−1, respectively), and their Sr values were not significantly different (maximum values were 0.864 %K−1 and 0.83 %K−1, respectively). Sa value was negatively correlated to central asymmetry of Eu3+, but the optimal Sr value tended to be more suitable for central asymmetry of Eu3+. In addition, Eu3+ exhibited stronger central asymmetry as well as covalency of Eu–O bond in SrMoO4. Results reveal that SrMoO4:xEu3+ and SrWO4:xEu3+ can be used for luminescent thermometers.

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Держатели документа:
School of Mechanical Engineering, Qinghai University, Xining, 810016, China
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, 680021, Russian Federation

Доп.точки доступа:
Gao, H.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Chen, Q.; Yang, X.; Wang, X.; Ma, B.
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Effect of local environment in resonant domains of polydisperse plasmonic nanoparticle aggregates on optodynamic processes in pulsed laser fields / A. E. Ershov [et al.] // Chin. Phys. B. - 2015. - Vol. 24, Is. 4. - Ст. 047804, DOI 10.1088/1674-1056/24/4/047804. - Cited References:25. - Project supported by the Russian Academy of Sciences (Grant Nos. 24.29, 24.31, III.9.5, 43, SB RAS-SFU (101), and 3-9-5). . - ISSN 1674. - ISSN 1741-4199. -

РУБ Physics, Multidisciplinary
Рубрики:
METAL NANOPARTICLES
GOLD NANOPARTICLES
OPTICAL-PROPERTIES
Кл.слова (ненормированные):
nanoparticle -- surface plasmon -- colloid aggregate -- optodynamics
Аннотация: Interactions of pulsed laser radiation with resonance domains of multiparticle colloidal aggregates having an increasingly complex local environment are studied via an optodynamic model. The model is applied to the simplest configurations, such as single particles, dimers, and trimers consisting of mono- and polydisperse Ag nanoparticles. We analyze how the local environment and the associated local field enhancement by surrounding particles affect the optodynamic processes in domains, including their photomodification and optical properties.

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Держатели документа:
Russian Acad Sci, LV Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Russian Acad Sci, Inst Computat Modeling, Krasnoyarsk 660036, Russia
Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
Siberian Fed Univ, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Ershov, A. E.; Ершов, Александр Евгеньевич; Gavrilyuk, A. P.; Karpov, S. V.; Карпов, Сергей Васильевич; Semina, P. N.; Семина, Полина Николаевна; Russian Academy of Sciences [24.29, 24.31, III.9.5, 43, SB RAS-SFU (101), 3-9-5]
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    Effect of local environment on moment formation in iron silicides / N. G. Zamkova [et al.] // J. Alloys Compd. - 2017. - Vol. 695. - P. 1213-1222, DOI 10.1016/j.jallcom.2016.10.248. - Cited References: 40. - This work was supported by the Grants of Russian Foundation for Basic Research № 14-02-00186, № 17-02-00161 and by the Grants of Russian Foundation for Basic Research and Government of Krasnoyarsk Territory № 16-42-243035, 16-42-242036. The authors would like to thank AS Shinkorenko for the technical support. . - ISSN 0925-8388
   Перевод заглавия: Влияние локального окружения на формирование магнитного момента в силицидах железа
Кл.слова (ненормированные):
Ab initio calculations -- Iron silicides -- Magnetic properties -- Multiorbital model -- Spin-crossover
Аннотация: he effect of local environment on the formation of magnetic moments on Fe atoms in iron silicides is studied by combination of ab initio and model calculations. The suggested model includes all Fe d- and Si p-orbitals, intra-atomic Coulomb interactions, inter-atomic Fe-Fe exchange and hopping of electrons to nearest and next nearest neighboring atoms. The parameters of the model are found from the requirement that self-consistent moments on atoms and density of states found from ab initio and model calculations within the Hartree-Fock approximation are close to each other as much as possible. Contrary to the commonly accepted statement that in the ordered Fe3Si and FexSi1−x alloys an increase of the Si concentration within nearest environment of Fe atoms results in a decrease of Fe magnetic moment we find that a crucial role in the formation of magnetic moments is played by the second coordination sphere of Fe atoms. Particularly, the Fe atoms have higher magnetic moments in amorphous films compared to the epitaxial ones due to decreasing the number of iron-atoms in the next nearest environment. Both our model and ab initio calculations confirm existence of known spin crossover with pressure and predict second crossover at higher pressure.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50, Krasnoyarsk, Russian Federation
National Research Nuclear University MEPhI, Kashurskoe sh. 31, Moscow, Russian Federation

Доп.точки доступа:
Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Sandalov, I. S.; Сандалов, Игорь Семёнович
}
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Draganyuk, O. N.
Effect of the Local Environment on the Magnetic Properties of Mn3Si: Hybrid Ab Initio and Model Study / O. N. Draganyuk, V. S. Zhandun, N. G. Zamkova // Phys. Status Solidi B. - 2019. - Vol. 256, Is. 12. - Ст. 1900228, DOI 10.1002/pssb.201900228. - Cited References: 34. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research Project No. 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.” . - ISSN 0370-1972
Кл.слова (ненормированные):
ab initio calculations -- magnetic properties -- magnetic-instability boundaries -- manganese silicides -- mapping -- multiorbital model
Аннотация: The effect of the local environment on the formation of magnetic moments on Mn atoms in manganese silicide Mn3Si is studied by the combination of ab initio calculations and the model analysis. The suggested approach is related to the self-consistent mapping of the results of ab initio calculations to a multiorbital model. The model analysis allows to reveal the role played by the local environment of the transition metal atoms on the magnetic moments formation. It is found that the formation of the magnetic moment is controlled rather by hopping parameters between Mn atoms, not by the number of Mn–Si nearest neighbors. Particularly, the formation of magnetic moment on MnI atom is mainly controlled by the hopping parameter between nearest Mn atoms, while the magnetic moment on MnII atom is primarily determined by the hoppings between next-nearest Mn atoms. The obtained phase diagrams of the magnetic state show the presence of a sharp boundary with respect to the hopping between Mn atoms. This opens the opportunity to turn on or turn off the magnetic state by the external impacts. The ab initio calculations of Mn3Si well agree with the results of model consideration and confirm the model conclusions.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Reshetnev Siberian State University of Science and Technology, Krasnoyarsk, 660037, Russian Federation

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Драганюк, Оксана Николаевна
}
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Evolution of the Fe3+ ion local environment during the phase transition ε-Fe2O3 → α-Fe2O3 / S. S. Yakushkin [et al.] // J. Supercond. Nov. Magn. - 2018. - Vol. 31, Is. 4. - P. 1209–1217, DOI 10.1007/s10948-017-4307-y. - Cited References: 37. - The work was supported by the Russian Science Foundation (Grant No. 17-12-01111). . - ISSN 1557-1939
Кл.слова (ненормированные):
ε−Fe2O3 iron oxide nanoparticles -- Phase transition -- Structure size effect -- Magnetic properties -- Mossbauer spectroscopy
Аннотация: Evolution of the local environment of Fe3+ ions in deposited Fe2O3/SiO2 nanoparticles formed in samples with different iron contents was investigated in order to establish the conditions for obtaining the stable ε-Fe2O3/SiO2 samples without impurities of other iron oxide polymorphs. Microstructure of the samples with an iron content of up to 16% is studied by high-resolution transmission electron microscopy, X-ray diffraction analysis, and Mössbauer spectroscopy, and their magnetic properties are examined. At iron concentrations below 6%, calcinations of iron-containing precursor nanoparticles in a silica gel matrix lead to the formation of the ε-Fe2O3 iron oxide polymorphic modification without foreign phase impurities, while at the iron concentration in the range of 6–12%, the hematite phase forms in the sample in the fraction of no more than 5%. It is concluded on the basis of the data obtained that the spatial stabilization of iron-containing particles is one of the main factors facilitating the formation of the ε-Fe2O3 phase in a silica gel matrix without other iron oxide polymorphs. It is demonstrated that the increase in the iron content leads to the formation of larger particles in the sample and gradual changes of the Fe3+ ion local environment during the phase transition ε-Fe2O3 → α-Fe2O3.

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Держатели документа:
Boreskov Institute of Catalysis, Lavrentieva 5, Novosibirsk, Russian Federation
Novosibirsk State University, Novosibirsk, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Yakushkin, S. S.; Якушкин С. С.; Balaev, D. A.; Балаев, Дмитрий Александрович; Dubrovskiy, A. A.; Дубровский, Андрей Александрович; Semenov, S. V.; Семёнов, Сергей Васильевич; Shaikhutdinov, K. A.; Шайхутдинов, Кирилл Александрович; Kazakova, M. A.; Bukhtiyarova, G. A.; Бухтиярова Г. А.; Martyanov, O. N.; Мартьянов О. Н.; Bayukov, O. A.; Баюков, Олег Артемьевич
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Field test of the surface soil moisture mapping using Sentinel-1 radar data / A. M. Zeyliger, K. V. Muzalevskiy, E. V. Zinchenko, O. S. Ermolaeva // Sci. Total Environ. - 2022. - Vol. 807, Part 2. - Ст. 151121, DOI 10.1016/j.scitotenv.2021.151121. - Cited References: 43. - The research was performed within the framework of the Russian Foundation for Basic Research project 19-29-05261 mk “Cartographic modelling of soil moisture reserves based on complex geophysical water content measurements for digital irrigated agriculture” . - ISSN 0048-9697
Кл.слова (ненормированные):
Sentinel-1 -- UAV -- Digital elevation model -- Radar backscattering -- Artificial neural network -- Soil moisture
Аннотация: Soil surface moisture is one of the key parameters for describing the hydrological state and assessing the potential availability of water for irrigated plants. Because the radar backscattering coefficient is sensitive to soil moisture, the application of Sentinel-1 data may support soil surface moisture mapping at high spatial resolution by detecting spatial and temporal changes at the field scale for precision irrigation management. This mapping is required to control soil water erosion and preferential water flow to improve irrigation water efficiency and minimise negative impacts on surface and ground water bodies. Direct observations of soil surface moisture (5-cm thickness) were performed at an experimental plot in the study site of the All-Russian Scientific Research Institute of Irrigated Agriculture, near the village Vodnyy, Volgograd region. Soil surface moisture retrieval from Sentinel-1 was performed at the same location. A second set of soil surface moisture was calculated for the soil sampling sites using the permittivity model, based on the estimates of soil surface characteristics: a) reflectivity, obtained by the neural network method from Sentinel-1 observations; b) roughness, obtained from the geodata of the stereoscopic survey with unmanned aerial vehicle Phantom 4 Pro. The raster set of soil surface moisture geodata was obtained based on the reflectivity geodata raster set to solve the inverse problem using a permittivity model that considers the soil texture of the experimental plot. The determination coefficient (0.948) and standard deviation (2.04%) were obtained by comparing both sets of soil moisture point geodata taken from the same soil sampling sites. The values confirmed a satisfactory linear correlation between the directly measured and indirectly modelled sets. A comparison of the two sets of geodata indicated a satisfactory reproduction of the first set by the second set. As a result, the developed method can be considered as the scientific and methodological basis of the new technology of soil surface moisture monitoring by radar, which is one of the basic characteristics used in precision irrigation management.

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Держатели документа:
Russian State Agrarian University – Moscow Timiryazev Academy, Moscow, Russian Federation
Kirensky Institute of Physics of the Siberian Branch of the RAS – Division of Federal Research Center, Krasnoyarsk Scientific Center of the Siberian Branch of the RAS, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
All-Russian Scientific Research Institute of Irrigated Agriculture, Volgograd, Russian Federation

Доп.точки доступа:
Zeyliger, A. M.; Muzalevskiy, K. V.; Музалевский, Константин Викторович; Zinchenko, E. V.; Ermolaeva, O. S.
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Improved parameterisation of the soil emission in L-MEB / J. -P. Wigneron, A. Chanzy [et al.] // MicroRad : March 11-14, 2008, Firenze, Italy : proceedings. - 2008. - С. 123-128

Доп.точки доступа:
Wigneron, J. -P.; Chanzy, A.; Kerr, Y. H.; Shi, J. -C.; Mironov, V. L.; Миронов, Валерий Леонидович; de, Rosnay; Escorihuela, M. -J.; Cano, A.; Demontoux, F.; Grant, J.; Lawrence, H.; Mialon, A.; Saleh, H.; Microwave Radiometry and Remote Sensing of the Environment, specialist Meeting on(10 ; 2010 ; март ; Firenze, Italy)
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10.

    Influence of alkyl substituents in 1,3-diethyl-2-thiobarbituric acid on the coordination environment in M(H2O)2(1,3-diethyl-2-thiobarbiturate)2 M = Ca2+, Sr2+ / N. N. Golovnev [et al.] // J. Coord. Chem. - 2016. - Vol. 69, Is. 6. - P. 957-965, DOI 10.1080/00958972.2016.1149168. - Cited References: 42. - The study was carried out within the public task of the Ministry of Education and Science of the Russian Federation for research engineering of the Siberian Federal University in 2015-2016. V.V.A. is grateful to the Ministry of Education and Science of the Russian Federation for the financial support of the investigation. . - ISSN 0095-8972
   Перевод заглавия: Влияние алкильных заместителей в 1,3-диэтил-2-2тиобарбитуровой кислоты на координационное окружение в M(H2O)2(1,3-диэтил-2-тиобарбутурат)2 M = Ca2+, Sr2+

РУБ Chemistry, Inorganic & Nuclear
Рубрики:
CRYSTAL-STRUCTURE
   2-THIOBARBITURIC ACID
   STRUCTURAL-CHARACTERIZATION
   THIOBARBITURIC ACID
   THERMAL-PROPERTIES
   HYDROGEN-BOND
   COMPLEXES
   DIFFRACTION
   NETWORKS
   POLYMERS
Кл.слова (ненормированные):
1,3-Diethyl-2-thiobarbituric acid -- alkaline earth metals -- coordination compound -- X-ray diffraction -- thermal analysis
Аннотация: Two new isostructural complexes, [Ca(H2O)2(μ2-Detba-O,O′)2]n (1) and [Sr(H2O)2(μ2-Detba-O,O′)2]n (2) (HDetba = 1,3-diethyl-2-thiobarbituric acid), were synthesized and characterized by single-crystal and powder X-ray diffraction analysis, TG-DSC, FT-IR, and emission spectroscopy. The single-crystal X-ray diffraction data revealed that 1 and 2 are polymeric where M2+ (M = Ca, Sr) is a six-coordinate octahedral binding four Detba− ions and two water molecules. The octahedra are linked through bridging Detba− ions forming a 2-D layer. Two intermolecular hydrogen bonds O–H…S in the crystal form a 3-D net. The comparison of M(Detba)2 and M(Htba)2 (H2tba = 2-thiobarbituric acid) structures showed that the coordination number of metals in M(Detba)2 does not exceed six and there are no π–π interactions, unlike compounds with Htba−; Detba− ions are only bridges in HDetba coordination compounds. Thermal decomposition of 1 and 2 includes dehydration, which mainly ends at 200 °C, and organic ligand oxidation at 300–350 °C with a release of CO2, SO2, H2O, NH3, and isocyanate. Upon excitation at 220 nm, 1 and 2 exhibit an intense emission maximum at 557 nm.

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Держатели документа:
Department of Chemistry, Siberian Federal University, Krasnoyarsk, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, Russian Federation
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, Novosibirsk, Russian Federation
Functional Electronics Laboratory, Tomsk State University, Tomsk, Russian Federation
Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, Novosibirsk, Russian Federation

Доп.точки доступа:
Golovnev, N. N.; Головнёв, Николай Николаевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Samoilo, A. S.; Atuchin, V. V.
}
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