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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Avramov P. V., Kuklin A. V., Mikhaleva N. S., Tomilin F. N., Sakai S., Entani S., Matsumoto Y., Naramoto H.
Заглавие : Contact-induced spin polarization in BNNT(CNT)/TM (TM=Co, Ni) nanocomposites
Коллективы : Russian Scientific Fund [14-13-00139]
Место публикации : J. Appl. Phys.: American Institute of Physics, 2014. - Vol. 116, Is. 8. - Ст.084309. - ISSN 0021-8979, DOI 10.1063/1.4894157. - ISSN 1089-7550
Примечания : Cited References: 21. - This work was supported by the Russian Scientific Fund, Project No. 14-13-00139. The authors would like to thank Institute of Computational Modelling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; the HPC Research Department and Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and Laboratory of Parallel Information Technologies 21 of Research Computing Center of Moscow State University (the SKIF MSU "Chebyshev" system) for providing the access to their supercomputers.
Предметные рубрики: TOTAL-ENERGY CALCULATIONS
HEXAGONAL BORON-NITRIDE
WAVE BASIS-SET
AB-INITIO
PSEUDOPOTENTIALS
DISPERSION
NANOTUBE
NI(111)
Аннотация: The interaction between carbon and BN nanotubes (NT) and transition metal Co and Ni supports was studied using electronic structure calculations. Several configurations of interfaces were considered, and the most stable ones were used for electronic structure analysis. All NT/Co interfaces were found to be more energetically favorable than NT/Ni, and conductive carbon nanotubes demonstrate slightly stronger bonding than semiconducting ones. The presence of contact-induced spin polarization was established for all nanocomposites. It was found that the contact-induced polarization of BNNT leads to the appearance of local conductivity in the vicinity of the interface while the rest of the nanotube lattice remains to be insulating. (c) 2014 AIP Publishing LLC.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Babitsky N. A., Leshok D. Y., Mikhaleva N. S., Kuzubov A. A., Zhereb V. P., Kirik S. D.
Заглавие : New bismuth borophosphate Bi4BPO10: Synthesis, crystal structure, optical and band structure analysis
Место публикации : Mater. Chem. Phys.: Elsevier, 2015. - Vol. 163. - P.286-292. - ISSN 0254-0584, DOI 10.1016/j.matchemphys.2015.07.042
Примечания : Cited References: 32. - The study was performed with the financial support of the Ministry of Science and Education of the Russian Federation, Projects 3049, 3098, item 1025, "Fund for Assistance to Small Innovative Enterprises in Science and Technology" (Grant program "UMNIK" 2013 II half GU1/2014), ICDD Grant-in-Aid, #93-10
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
POWDER DATA
SYSTEM
PHASES
Ключевые слова (''Своб.индексиров.''): inorganic compounds--crystal growth--crystal structure--band-structure
Аннотация: New bismuth borophosphate Bi4BPO10 was obtained by spontaneous crystallization from the melt of correspondent composition at 804 °C. Crystal structure with orthorhombic lattice parameters: a = 22.5731(3) Å, b = 14.0523(2) Å, c = 5.5149(1) Å, V = 1749.34(4), Z = 8, SG Pcab was determined by X-ray powder diffraction technique. The [Bi2O2]2+ -layers, which are typical for bismuth oxide compounds, transform into cationic endless strips of 4 bismuth atoms width directed along the c-axis in Bi4BPO10. The strips combining stacks are separated by flat triangle [BO3]3- -anions within stacks. Neighboring stacks are separated by tetrahedral [PO4]3--anions and shifted relatively to each other. Bismuth atoms are placed in 5-7 vertex oxygen irregular polyhedra. Bi4BPO10 is stable up to 812 °C, then melts according to the peritectic law. The absorption spectrum in the range 350-700 nm was obtained and the width of the forbidden band was estimated as 3.46 eV. The band electronic structure of Bi4BPO10 was modeled using DFT approach. The calculated band gap (3.56 eV) is in good agreement with the experimentally obtained data. © 2015 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Кузубов, Александр Александрович, Михалева Н. С., Попов, Захар Иванович, Краснов, Павел Олегович, Николаева К. М.
Заглавие : Теоретическое исследование влияния допирования поверхности Si (100) на сорбцию и диффузию лития
Место публикации : Вестник СибГАУ. - Красноярск, 2015. - Т. 16, № 3. - С. 743-749. - ISSN 1816-9724
Примечания : Библиогр.: 56. - Исследование выполнено при финансовой поддержке РФФИ в рамках научных проектов No 14-02-31071, 14-02-31309. Авторы выражают благодарность информационно-вычислительному центру (ИВЦ) Новосибирского государственного университета (Новосибирск), Институту компьютерного моделирования СО РАН (Красноярск), Межведомственному суперкомпьютерному центру РАН (Москва), компьютерному центру СФУ, а также НИВЦ МГУ «Лаборатории параллельных информационных технологий» (система СКИФ МГУ «Ломоносов») за предоставление возможности использования вычислительных кластеров, на которых были проведены все расчеты.
Ключевые слова (''Своб.индексиров.''): диффузия--литий--кремний--кремний--допирование--метод функционала плотности (dft)--diffusion--lithium--silicon--doping--dft
Аннотация: В настоящее время перспективным анодным материалом нового поколения считается кремний, поскольку он имеет самую высокую теоретическую удельную емкость (4200 мАч/г). Однако одной из проблем, препятствующих широкому использованию данного материала, является медленная диффузия лития с поверхности кремния в объем, которая может быть решена с помощью модификации поверхности кремния. Проведено моделирование поверхностных процессов сорбции и диффузии лития в допированной поверхности Si (100) с помощью метода функционала плотности. В ходе исследования допирования Si (100) одиночными атомами B, Ga, Ge выявлено, что для всех выбранных нами допантов наиболее выгодны положения замещения кремния, а не адсорбции. Энергия связи допанта с пластиной кремния ослабевает в ряду от германия к галлию. Найдено, что атом бора замещает атом третьего слоя кремния, а германий и галлий занимают положение в первом слое. Тенденция первоначальной сорбции атомов лития в канале между димерами по сравнению с чистым материалом сохраняется и при допировании одиночными атомами B, Ga, Ge. Наблюдается значительное снижение (в случае бора) и увеличение (для галия и германия) энергетических барьеров перехода атома лития по поверхности кремниевой пластины. Величины энергетических барьеров перехода L-U с поверхности в приповерхностные слои при допировании возрастают на 0,05 эВ, что свидетельствует о замедлении данной стадии. В результате работы было обнаружено, что допирование бором, галлием и германием (концентрация составляет 0,3 атомных %) поверхности Si (100) не оказывает значительного влияния на сорбционные и диффузионные параметры.Currently, silicon is the most promising anode material for a new generation of lithium-ion batteries due to its very high theoretical specific capacity (4200 mAh/g). However, one of the problems hindering the wider use of this material is the slow diffusion of lithium from silicon surface into volume that can be solved by modifying silicon surface. The simulation of surface processes of sorption and diffusion of lithium in doped Si (100) was carried out by using the density functional method. In the study Si (100) doped with single atoms B, Ga, Ge, found that the silicon replacement compared to adsorption are more profitable for all dopants. The binding energy of dopant to silicon decreases from germanium to gallium. It was found that boron atom substitutes for the third layer of silicon, germanium and gallium occupy positions in the first layer. In comparison with the pure material the trend of initial lithium sorption in the channel between silicon dimmers retain for Si (100) doped with single atoms of B, Ga, Ge. Energy barriers of lithium transition on silicon surface substantially reduce (in the case of boron) and increase (in the case of gallium and germanium). The energy barrier of transition from surface to surface layers L-U during the doping increases by 0.05 eV, this shows a moderation of the stage. According to the study, Si (100) doping with boron, gallium and germanium (concentration of 0.3 atomic %) has not significant influence on sorption and diffusion parameters.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Tomilin F. N., Mikhaleva N. S., Kuklin A. V.
Заглавие : On the possibility of contact-induced spin polarization in interfaces of armchair nanotubes with transition metal substrates
Место публикации : J. Magn. Magn. Mater.: Elsevier, 2015. - Vol. 396. - P.102-105. - ISSN 0304-8853, DOI 10.1016/j.jmmm.2015.08.037
Примечания : Cited References: 24. - This work was supported by the government contract of The Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant no. 161500.2014/K). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk: and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers.
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
CARBON NANOTUBES
BASIS-SET
1ST-PRINCIPLES
SURFACES
Ключевые слова (''Своб.индексиров.''): nanotubes--cobalt--nickel--spin polarization--dft
Аннотация: The interaction between armchair carbon and boron nitride nanotubes (NT) with ferromagnetic transition metal (TM) surfaces, namely, Ni(111) and Co(0001), was studied by means of density functional theory. Different configurations of composite compartments mutual arrangement were considered. Partial densities of states and spin density spatial distribution of optimized structures were investigated. Influence of ferromagnetic substrate on nanotubes' electronic properties was discussed. The values of spin polarization magnitude at the Fermi level are also presented and confirm the patterns of spin density spatial distribution. © 2015 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva N. S., Visotin M. A., Popov Z. I., Kuzubov A. A., Fedorov A. S.
Заглавие : Ab initio and empirical modeling of lithium atoms penetration into silicon
Место публикации : Comput. Mater. Sci.: Elsevier, 2015. - Vol. 109. - P.76-83. - ISSN 0927-0256, DOI 10.1016/j.commatsci.2015.06.024
Примечания : Cited References: 69. - The authors would like to thank the Institute of Computational Modeling SB RAS, Krasnoyarsk, Information Technology Centre Novosibirsk State University, for providing access to their computational resources. The reported study was supported by RFBR, research project No. 14-02-31071, 14-02-31309, 12-02-00640, by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project No. NSh-2886.2014.2), Increase Competitiveness Program of NUST "MISiS" (No. K2-2015-033). The authors also would like to thank Prof. Stephan Irle and L.R. Moskvina for fruitful discussions and helpful ideas.
Предметные рубрики: LONG CYCLE LIFE
CORE-LEVEL SPECTROSCOPY
CARBON-COATED SILICON
AUGMENTED-WAVE METHOD
ION BATTERIES
MOLECULAR-DYNAMICS
INTERATOMIC POTENTIALS
ELECTRONIC-STRUCTURE
CRYSTALLINE SILICON
SI(100)2X1 SURFACE
Ключевые слова (''Своб.индексиров.''): li-ion batteries--silicon--surface diffusion--li diffusion--density functional theory--molecular dynamics
Аннотация: A process of lithium atoms penetration into silicon (1 0 0) subsurface layers was investigated with the help of DFT method. It was shown that, while the concentration of lithium adatoms on reconstructed (1 0 0) silicon surface is low, the bonding energy of lithium atoms in the subsurface layers is smaller than the bonding energy on the surface, so lithium atoms are unlikely to migrate into the crystal. When the (1 0 0) silicon surface is covered by 2 layers of lithium, migration into the subsurface layer becomes favorable. In addition to this, the reconstruction of the surface changes to the form with symmetric dimers as the concentration increases. Thus, all possible lithium migration paths become energy-wise equal, so the rate of lithium atom transfer into silicon crystal rises. In addition to the ab initio calculations, an ad-hoc empirical interatomic potential was developed and the kinetics of lithium diffusion into silicon were studied. It was shown that lithium penetration proceeds in a layer-by-layer way with a sharp border between undoped and lithiated silicon. This is accounted for the fact that, once a tetrahedral interstice is occupied by a lithium atom, the migration barriers between the adjacent interstices become lower and the rate of diffusion increases. © 2015 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Михалева Н. С., Кузубов, Александр Александрович, Попов, Захар Иванович, Еремина А. Д., Высотин, Максим Александрович
Заглавие : Теоретическое исследование внедрения атомов лития в кремний
Место публикации : Вестник СибГАУ. - Красноярск: СибГАУ, 2015. - Т. 16, № 2. - С. 456-463. - ISSN 1816-9724
Примечания : Библиогр.: 55
Ключевые слова (''Своб.индексиров.''): диффузия--литий--кремний--dft--diffusion--lithium--silicon
Аннотация: Рассматривается процесс диффузии атомов лития в приповерхностные слои кремния (001). Расчеты выполнялись в рамках теории функционала плотности. Показано, что при малой концентрации лития на реконструированной поверхности кремния (001) энергия связи в подповерхностном слое ниже, чем на поверхности, что препятствует диффузии лития внутрь кристалла. Подобная ситуация существенно не меняется при увеличении температуры. Анализ частот перескока одиночных атомов лития с поверхности в приповерхностные слои показал, что в случае малых концентраций миграция атомарного Li будет осуществляться практически по одному пути реакции (из положения L-состояния, в котором литий находится в канале между димерами). При концентрации лития в два монослоя, наоборот, диффузия в подповерхностные слои становится более предпочтительна. Поскольку при достижении концентрации в один монослой происходит изменение симметрии димеров, диффузия лития внутрь кристалла также облегчается вследствие увеличения плотности положений в каналах между димерами. Таким образом, результат моделирования позволил объяснить причину экспериментального факта затруднения диффузии лития при прохождении через данную поверхность и определить пути возможной модификации поверхности, которая должна увеличить энергию связи атомов лития в приповерхностных состояниях при низких степенях заполнения им поверхности.The article deals with a theoretical investigation of lithium diffusion through silicon (001) surface within density functional theory formalism. It was shown that it is more energetically favorable for dilute lithium atoms to stay atop fully-relaxed silicon (001) surface than beneath it. This fact hampers the diffusion into the silicon crystal and the situation doesn't change significantly with increase in temperature. The frequencies of lithium atom hopping from the surface to the subsurface layers of silicon crystal were estimated. The analysis of frequencies for different transition paths indicates that in the case of dilute concentration Li atoms are likely to migrate through the surface from one type of sites (site L-located in channels between silicon dimers). With increasing of lithium concentration up to 1 monolayer and further, the silicon (001) surface swaps the asymmetric dimers reconstruction model for symmetric, leading to doubling of number of the sites in between silicon dimers. After the concentration reaches 2 monolayers, the binding energy of Li atoms on the surface becomes less than binding energy beneath the surface, so the diffusion turns to be thermodynamically allowed. As a result of the investigation, the ab-initio modeling puts light on the cause of experimentally observed decelerated lithium diffusion through silicon (001) surface and delivers an opportunity to determine possible techniques for surface modification, which will increase lithium atom binding energies in sites beneath silicon surface at low lithium concentrations.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kovaleva E. A., Kuzubov A. A., Avramov P. V., Kuklin A. V., Mikhaleva N. S., Krasnov P. O.
Заглавие : Characterization of LSMO/C60 spinterface by first-principle calculations
Место публикации : Org. Electron.: Phys. Mater. Appl.: Elsevier, 2016. - Vol. 37. - P.55-60. - ISSN 15661199 (ISSN), DOI 10.1016/j.orgel.2016.06.021
Примечания : Cited References: 40. - This work was supported by the Russian Scientific Fund (Project No. 14-13-00139). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers.
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
ORGANIC SPIN-VALVES
BASIS-SET
SEMICONDUCTORS
INJECTION
SPINTRONICS
TEMPERATURE
ALGORITHM
Ключевые слова (''Своб.индексиров.''): c60--lsmo--spinterface--dft--magnetic ordering
Аннотация: Spinterface between fullerene C60 and La0 7Sr0 3MnO3 (LSMO) was studied by means of density functional theory. Co-existence of many different configurations was shown, and probabilities of their appearance were estimated. Dependence of composite properties on configuration and temperature was also investigated. Key role of transition metal atoms in both binding between composite compartments and magnetic ordering in C60 molecule was discussed. The latter was suggested to be responsible for spin-polarized charge transport while overall magnetic moment of fullerene molecule is relatively small. © 2016 Elsevier B.V.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Avramov P. V., Kholtobina A. S., Mikhaleva N. S., Kuklin A. V.
Заглавие : Buckminsterfullerene's movability on the Fe(001) surface
Место публикации : J. Magn. Magn. Mater.: Elsevier, 2016. - Vol. 410. - P.41-46. - ISSN 03048853 (ISSN), DOI 10.1016/j.jmmm.2016.03.023
Примечания : Cited References: 32. - This work was supported by the Russian Scientific Fund (Project no. 14-13-00139) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0011742). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers.
Предметные рубрики: Initio molecular-dynamics
Total-energy calculations
Augmented-wave
Ключевые слова (''Своб.индексиров.''): buckminsterfullerene--c60--fe(001)--spintronics--adsorption--relocation--dft
Аннотация: Organic-based spintronics is one of the most fast-developing fields in nanoelectronics. Buckminsterfullerene-based composites are widely investigated due to its unique properties and there is a number of studies concerned with its interfaces with various types of substrates. Ferromagnetic surfaces are of a particular interest for potential spintronics applications. Based on the data reported in literature, we suppose that there are more than one stable structure in C60/Fe(001) composite system. Here we investigate different possible adsorption sites of C60 molecule and reveal the possibility of their coexistence and its influence on the composite properties. © 2016 Elsevier B.V.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Avramov P. V., Nikolaeva K. M., Mikhaleva N. S., Kovaleva E. A., Kuklin A. V., Fedorov A. S.
Заглавие : Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistry
Место публикации : Comput. Mater. Sci.: Elsevier, 2016. - Vol. 112, Part A. - P.269-275. - ISSN 0927-0256, DOI 10.1016/j.commatsci.2015.11.002
Примечания : Cited References: 39. - The authors would like to thank Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and L.V. Kirensky Institute of Physics of SB RAS, Krasnoyarsk, for providing the access to their supercomputers. This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1500.2014/K).
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
MASSLESS DIRAC FERMIONS
GRAPHENE
VACANCIES
POINTS
GAS
Ключевые слова (''Своб.индексиров.''): bigraphene--spintronics--transition metal--adsorption--migration
Аннотация: First-row transition metal atoms adsorption on bigraphene monovacancy was studied within the framework of DFT in periodic boundary conditions. Electronic and magnetic properties of composites were analyzed and their potential utilization in spintronics was discussed. Barriers of metal atoms migration from bigraphene surface to the interlayer space through the vacancy were estimated in order to consider both thermodynamic and kinetic aspects of composites experimental preparation. Formation of metal atoms inner-sorbed on bigraphene was found to demand harsh synthesis conditions; whereas outer-sorbed composites demonstrate significantly higher degree of spin polarization which makes them perspective for usage in spintronic devices. © 2015 Elsevier B.V.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Visotin M. A., Kholtobina A. S., Kuzubov A. A., Mikhaleva N. S., Hsu H. S.
Заглавие : Investigation of intrinsic defect magnetic properties in wurtzite ZnO materials
Коллективы : Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : J. Magn. Magn. Mater.: Elsevier, 2017. - Vol. 440. - P.5-9. - ISSN 03048853 (ISSN), DOI 10.1016/j.jmmm.2016.12.130
Примечания : Cited References: 34. - We acknowledge the Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; the Institute of Computational Modeling of SB RAS, Krasnoyarsk; the Joint Supercomputer Center of RAS, Moscow and the ICC of Novosibirsk State University for providing the computing resources. This work was supported by the president of Russia Scientific School program NSh 7559.2016.2 and by the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1500.2014/K) and RFBR 16–32-60003 mol_a_dk.
Ключевые слова (''Своб.индексиров.''): zno--diluted magnetic semiconductors--defects--thin films--dft calculations--magnetic circular dichroism
Аннотация: Theoretical and experimental investigations of the ferromagnetism induced by intrinsic defects inside wurtzite zinc oxide structures are performed using magnetic field-dependent circular dichroism (MCD-H), direct magnetization measurement (M-H) by superconducting quantum interference device (SQUID) as well as by generalized gradient density functional theory (GGA-DFT). To investigate localized magnetic moments of bulk material intrinsic defects - vacancies, interstitial atoms and Frenkel defects, various-size periodic supercells are calculated. It is shown that oxygen interstitial atoms (Oi) or zinc vacancies (Znv) generate magnetic moments of 1,98 и 1,26 µB respectively, however, the magnitudes are significantly reduced when the distance between defects increases. At the same time, the magnetic moments of oxygen Frenkel defects are large (~1.5–1.8 µB) and do not depend on the distance between the defects. It is shown that the origin of the induced ferromagnetism in bulk ZnO is the extra spin density on the oxygen atoms nearest to the defect. Also dependence of the magnetization of ZnO (101̅0)and(0001) thin films on the positions of Oi and Znv in subsurface layers were investigated and it is shown that the magnetic moments of both defects are significantly different from the values inside bulk material. In order to check theoretical results regarding the defect induced ferromagnetism in ZnO, two thin films doped by carbon (C) and having Zn interstitials and oxygen vacancies were prepared and annealed in vacuum and air, respectively. According to the MCD-H and M-H measurements, the film, which was annealed in air, exhibits a ferromagnetic behavior, while the other does not. One can assume annealing of ZnO in vacuum should create oxygen vacancies or Zn interstitial atoms. At that annealing of the second C:ZnO film in air leads to essential magnetization, probably by annihilation of oxygen vacancies, formation of interstitial oxygen atoms or zinc vacancies. Thus, our experimental results confirm our theoretical conclusions that ZnO magnetization origin are Oi or Znv defects.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Popova M. I., Kholtobina A. S., Mikhaleva N. S., Visotin M. A., Fedorov A. S.
Заглавие : DFT investigation of electronic structures and magnetic properties of halides family MeHal3 (Me=Ti, Mo,Zr,Nb, Ru, Hal=Cl,Br,I) one dimensional structures
Коллективы : Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium, Институт физики им. Л.В. Киренского Сибирского отделения РАН , Russian Science Foundation [16-13-00060]; Russian Foundation for Basic Research [RFBR 16-32-60003 mol_a_dk]
Место публикации : J. Magn. Magn. Mater.: Elsevier Science, 2017. - Vol. 440: EURO-Asian Symposium on Trends in Magnetism (EASTMAG) (AUG 15-19, 2016, Siberian Fed Univ, Krasnoyarsk, RUSSIA). - P.93-96. - ISSN 0304-8853, DOI 10.1016/j.jmmm.2016.12.054. - ISSN 1873-4766(eISSN)
Примечания : Cited References:16. - This work was supported by the Russian Science Foundation, Project no. 16-13-00060. N.S.M. thanks the Russian Foundation for Basic Research, project RFBR 16-32-60003 mol_a_dk, for the financial support of ZrIINF3/INF, TiIINF3/INF and NbIINF3/INF electronic structure calculations
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE
Ключевые слова (''Своб.индексиров.''): transition metal trihalides--magnetic properties--thermoelectric--conversion--density functional theory
Аннотация: Using DFT GGA calculations, electronic structure and magnetic properties of wide family of transition metal trihalides (TMHal3) (Zr, Ti and Nb iodides, Mo, Ru, Ti and Zr bromides and Ti or Zr chlorides) are investigated. These structures consist of transition metal atoms chains surrounded by halides atoms. Chains are connected to each other by weak interactions. All TMHal3 compounds were found to be conductive along chain axis except of MoBr3 which is indirect gap semiconductor. It was shown that NbI3 and MoBr3 have large magnetic moments on metal atoms (1.17 and 1.81 µB, respectively) but other TMHal3 materials have small or zero magnetic moments. For all structures ferromagnetic and anti-ferromagnetic phases have almost the same energies. The causes of these properties are debated.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva N. S., Visotin M. A., Kuzubov A. A., Popov Z. I.
Заглавие : VS2/7graphene heterostructures as promising anode material for Li-ion batteries
Место публикации : J. Phys. Chem. C. - 2017. - Vol. 121, Is. 43. - P.24179-24184. - ISSN 19327447 (ISSN), DOI 10.1021/acs.jpcc.7b07630
Примечания : Cited References: 64. - This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1455.2017/PCh). N. S. M. acknowledges the financial support of the RFBR, through the research project No. 16- 32-60003 mol-a-dk. M. A. V. acknowledges the financial support of the RFBR, through the research project No. 16-32- 00252 mol-a. Z. I. P. gratefully acknowledges the financial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST MISiS (No. K2-2017-001) and the support of the RFBR through the research project No. 17-42- 190308 r-a.
Аннотация: Two-layer freestanding heterostructure consisting of VS2 monolayer and graphene was investigated by means of density functional theory computations as a promising anode material for lithium-ion batteries (LIB). We have investigated lithium atoms’ sorption and diffusion on the surface and in the interface layer of VS2/graphene heterostructure with both H and T configurations of VS2 monolayer. The theoretically predicted capacity of VS2/graphene heterostructures is high (569 mAh/g), and the diffusion barriers are considerably lower for the heterostructures than for bulk VS2, so that they are comparable to barriers in graphitic LIB anodes (∼0.2 eV). Our results suggest that VS2/graphene heterostructures can be used as a promising anode material for lithium-ion batteries with high power density and fast charge/discharge rates.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuklin A. V., Kuzubov A. A., Kovaleva E. A., Mikhaleva N. S., Tomilin F. N., Lee H., Avramov P. V.
Заглавие : Two-dimensional hexagonal CrN with promising magnetic and optical properties: A theoretical prediction
Место публикации : Nanoscale: Royal Society of Chemistry, 2017. - Vol. 9, Is. 2. - P.621-630. - ISSN 20403364 (ISSN), DOI 10.1039/c6nr07790k
Примечания : Cited References: 76. - We acknowledge the Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; the Institute of Computational Modeling of SB RAS, Krasnoyarsk; the Joint Supercomputer Center of RAS, Moscow; and the ICC of Novosibirsk State University for providing the computing resources. This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1500.2014/K). P. V. A. acknowledges the Kyungpook National University Research Fund, 2014. N. S. M. acknowledges the Russian Foundation for Basic Research (RFBR 16-32-60003 mol_a_dk).
Ключевые слова (''Своб.индексиров.''): boron nitride--calculations--energy gap--ferromagnetic materials--ferromagnetism--graphene--magnetism--metals--transition metals--transparency--dielectric functions--ferromagnetic orderings--first-principles calculation--half-metallic properties--magnetic and optical properties--optical transparency--spintronics application--transition metal dichalcogenides--optical properties
Аннотация: Half-metallic ferromagnetic materials with planar forms are promising for spintronics applications. A wide range of 2D lattices like graphene, h-BN, transition metal dichalcogenides, etc. are non-magnetic or weakly magnetic. Using first principles calculations, the existence of graphene-like hexagonal chromium nitride (h-CrN) with an almost flat atomically thin structure is predicted. We find that freestanding h-CrN has a 100% spin-polarized half-metallic nature with possible ferromagnetic ordering and a high rate of optical transparency. As a possible method for stabilization and synthesis, deposition of h-CrN on 2D MoSe2 or on MoS2 is proposed. The formation of composites retains the half-metallic properties and leads to the reduction of spin-down band gaps to 1.43 and 1.71 eV for energetically favorable h-CrN/MoSe2 and h-CrN/MoS2 configurations, respectively. Calculation of the dielectric functions of h-CrN, h-CrN/MoSe2 and h-CrN/MoS2 exhibit the high transparency of all three low-dimensional nanomaterials. The honeycomb CrN may be considered as a promising fundamental 2D material for a variety of potential applications of critical importance. © The Royal Society of Chemistry 2017.
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14.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Kuzubov A. A., Kovaleva E. A., Popova M. I., Kholtobina A. S., Mikhaleva N. S., Visotin M. A.
Заглавие : DFT investigation of electronic and optical magnetic properties of one dimensional transition metal halide structuresTmHaI3 : Invited
Коллективы : Federal Research Center KSC SB RAS, Kirensky Institute of Physics, Siberian Federal Univercity, International Workshop on Actual Problems of Condensed Matter Physics
Место публикации : Int. workshop on actual probl. of cond. matt. phys.: Program. Book of abstracts/ Fed. Res. Center KSC SB RAS, Kirensky Inst. of phys., Sib. Fed. Univ. - Krasnoyarsk, 2017. - P.20
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15.

Вид документа : Однотомное издание
Шифр издания :
Заглавие : International workshop on actual problems of condensed matter physics : Program. Book of abstracts
Выходные данные : Krasnoyarsk, 2017
Колич.характеристики :30 с
Коллективы : Federal Research Center KSC SB RAS, Kirensky Institute of Physics, Siberian Federal Univercity, International Workshop on Actual Problems of Condensed Matter Physics (27 Mar. - 1 Apr. 2017; Krasnoyarsk/ Cheremushki) :
Содержание : Magnetic and transport properties of the epitaxial Fe3Si film on a Si substrate/ I. A. Bondarev. The magnetic anisotropy of the Fe and Fe(1-x)Si(x) thin films depend on/ I. A. Yakovlev [и др.]. Inverted opals as the Josephson networks of weak links/ S. I. Popkov [и др.]. Electronic structure and Fermi surface within the cluster perturbation theory in X-operators representation/ S. Nikolaev, V. I. Kuz'min, S. G. Ovchinnikov. DFT investigation of electronic and optical magnetic properties of one dimensional transition metal halide structuresTmHaI3/ A. S. Fedorov [и др.]. Effect of interatomic exchange interaction on spin crossover and Mott-Hubbard transition under high pressure and the physical properties of the low Earth’s mantle/ S. G. Ovchinnikov [и др.]. Extremely high magnetic-field sensitivity of charge transport in the Mn/SiO2/p-Si hybrid structure/ I. A. Tarasov [и др.]. Marnetic-field sensitivity of charge transport in silicon-based hybrid structures/ N. V. Volkov [et al.]. Fabrication of multi-terminal planar devices based on epitaxial Fe1-xSix films grown on Si(111)/ A. V. Lukyanenko, A. S. Tarasov, I. A. Tarasov [et al.] ; A. V. Luyanenko [и др.]. Magnetic field-driven lateral photovoltaic effect in the Fe/SiO2/p-Si hibrid structure with the Scottky barrier/ M. V. Rautskii [и др.]. Small angle X-ray scattering and atomic structure of aptamer biomolecules/ R. Moryachkov [и др.]. Iron silicides and pure iron epitaxial and highly-textured nanostructures on silicon: growth and their physical properties/ I. A. Tarasov [и др.]. Magnetic nanoparticles and DNA-aptamers conjugates for diagnostics and therapy of cancer/ A. E. Sokolov [и др.]. The microscopic origin of ferromagnetism in Fe silicides/ I. S. Sandalov [и др.].
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16.

Вид документа : Статья из сборника (выпуск монографической серии)
Шифр издания :
Автор(ы) : Mikhaleva N. S., Visotin M. A., Popov Z. I.
Заглавие : Theoretical investigation of NiI2 based bilayer heterostructures
Коллективы : Asian School-Conference on Physics and Technology of Nanostructured Materials
Место публикации : Key Eng. Mater. - 2019. - Vol. 806 KEM. - P.10-16. - , DOI 10.4028/www.scientific.net/KEM.806.10
Примечания : Cited References: 38. - N. S. M. acknowledges the financial support of the RFBR project No. 16-32-60003 mol_a_dk.
Аннотация: The electronic structure of nickel iodide monolayer in NiI2/ScX2 (X = S, Se and Te) and NiI2/NiTe2 heterostructures was investigated by density functional theory (DFT). The spin-asymmetric semiconducting behavior of NiI2 monolayer in these interfaces was observed. The width of the band gap of the NiI2 monolayer practically does not change in heterostructures and remains at the level of 1.7 and 3.0 eV for minor and major spin channels, respectively. The NiI2 layer can be p-doped by stacking with ScX2 dichalcogenides. On the contrary, charge transfer (~0.01 |e| per f.u.) from NiTe2 leads to n-doping of NiI2. As a result, the Fermi level shifts up to the area of NiI2 conduction band with spin down carriers only, which gives prospects of using this material in spin filter applications. The electronic structure of NiI2/ScTe2 under isotropic deformation in the plane remains the same under tension and compression within 5%, except for a small change in the band gap in the composite layers of NiI2 within 25%. This allows one to conclude about the stability of the electronic properties under deformations, which gives possibility to use the heterostructures in flexible electronics devices. © 2019 Trans Tech Publications Ltd, Switzerland
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kovaleva E. A., Melchakova I., Mikhaleva N. S., Tomilin F. N., Ovchinnikov S. G., Baek W., Pomogaev V. A., Avramov P. V., Kuzubov A. A.
Заглавие : The role of strong electron correlations in determination of band structure and charge distribution of transition metal dihalide monolayers
Место публикации : J. Phys. Chem. Solids. - 2019. - Vol. 134. - P.324-332. - ISSN 00223697 (ISSN), DOI 10.1016/j.jpcs.2019.05.036
Примечания : Cited References: 44. - This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation, Russia to Siberian Federal University (Grant No. 16.1455.2017/PCh ) and Russian Foundation for Basic Research (RFBR), Russia (Grant No. 16-32-60003 mol_a_dk), Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project: “Quantum chemical modeling of Bychkov-Rashba interfaces based on transition metal compounds and nanoscaled organic fragments” (Project No. 18-43-243011). The authors would like to thank Joint Supercomputer Center of RAS , Moscow; Center of Equipment for Joint Use of Siberian Federal University , Krasnoyarsk; and Information Technology Center, Novosibirsk State University for providing the access to their supercomputers. N.S.M. acknowledges the financial support of the RFBR , through the research project No. 16-32-60003 mol_a_dk. E.A. Kovaleva is grateful to the Foundation for Assistance to Small Innovative Enterprises (FASIE), Russia (Project no. 0033639 ). W.B. and P.A. gratefully acknowledge the financial support of National Research Foundation of Republic of Korea under the Grant No. NRF-2017R1A2B4004440.
Аннотация: Electronic structure and magnetic properties of the family of first-row transition metal dihalides (TMHal2, TM = V, Cr, Mn, Fe, Co, Ni; H = Br, I) monolayers were studied by means of density functional theory. Strong electron correlations were taken into account by implementing Hubbard U correction in a simplified scheme proposed by Dudarev et al. (Ueff). Ueff correction essentially affects electronic structure of TMHal2 widening the band gap and witnessing their highly spin-polarized nature. Two different ligand orientations namely, H and T configurations of monolayers were considered. Unlike others, FeHal2 monolayers tend to form H structure when Ueff correction is included. © 2019 Elsevier Ltd
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