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Iron disilicide lattice thermal expansion coefficients from first principle calculations / M. A. Pugachevskii, A. N. Chibisov, A. S. Fedorov // The Fifth Asian School-Conference on Physics and Technology of Nanostructured Materials : Proceedings. - VLadivostok : Dalnauka Publishing, 2020. - Ст. III.31.04o. - P. 83 . - ISBN 978-5-8044-1698-1

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Доп.точки доступа:
Visotin, M. A.; Высотин, Максим Александрович; Tarasov, I. A.; Тарасов, Иван Анатольевич; Fedorov, A. S.; Федоров, Александр Семенович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Asian School-Conference on Physics and Technology of Nanostructured Materials(5 ; 2020 ; 30 Jul - 3 Aug ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(5 ; 2013 ; 30 июля - 3 авг. ; Владивосток)
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Thermoelectric and Plasmonic Properties of Metal Nanoparticles Linked by Conductive Molecular Bridges / A. S. Fedorov, P. O. Krasnov, M. A. Visotin [et al.] // Phys. Status Solidi B. - 2020. - Vol. 257, Is. 12. - Ст. 2000249, DOI 10.1002/pssb.202000249. - Cited References: 53. - This study was supported by the Russian Science Foundation, project no. 16-13-00060 (thermoelectric properties), and by the Ministry of Science and High Education of the Russian Federation, project no. FSRZ-2020-0008 (plasmonic properties) . - ISSN 0370-1972. - ISSN 1521-3951

РУБ Physics, Condensed Matter
Рубрики:
POLYMERS
ARRAYS
RANGE
Кл.слова (ненормированные):
charge transfer plasmons -- density functional theory -- nanoparticles -- thermoelectric properties
Аннотация: Thermoelectric and plasmonic properties of systems comprising small golden nanoparticles (NPs) linked by narrow conductive polymer bridges are studied using the original hybrid quantum-classical model. The bridges are considered here to be either conjugated polyacetylene, polypyrrole, or polythiophene chain molecules terminated by thiol groups. The parameters required for the model are obtained using density functional theory and density functional tight-binding simulations. Charge-transfer plasmons in the considered dumbbell structures are found to possess frequency in the infrared region for all considered molecular linkers. The appearance of plasmon vibrations and the existence of charge flow through the conductive molecule, with manifestation of quantum properties, are confirmed using frequency-dependent polarizability calculations implemented in the coupled perturbed Kohn-Sham method. To study the thermoelectric properties of the 1D periodical systems, a universal equation for the Seebeck coefficient is derived. The phonon part of the thermal conductivity for the periodical -NP-S-C8H8- system is calculated by the classical molecular dynamics. The thermoelectric figure of meritZTis calculated by considering the electrical quantum conductivity of the systems in the ballistic regime. It is shown that forAu309nanoparticles connected by polyacetylene, polypyrrole, or polythiophene chains atT = 300 K, the ZTvalue is {0.08;0.45;0.40}, respectively.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
RAS, Kirensky Inst Phys, KSC, SB, Krasnoyarsk 660036, Russia.
Tomsk State Univ, Tomsk 634050, Russia.

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Krasnov, Pavel O.; Visotin, M. A.; Высотин, Максим Александрович; Tomilin, F. N.; Томилин, Феликс Николаевич; Polyutov, Sergey P.; Russian Science FoundationRussian Science Foundation (RSF) [16-13-00060]; Ministry of Science and High Education of the Russian Federation; FSRZ-2020-0008 (plasmonic properties)
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Stability and gas sensing properties of Ta2X3M8(X = Pd, Pt; M = S, Se) nanoribbons: a first-principles investigation / E. V. Sukhanova, M. A. Visotin, Z. I. Popov, P. B. Sorokin // Phys. Chem. Chem. Phys. - 2020. - Vol. 22, Is. 26. - P. 14651-14659, DOI 10.1039/d0cp01545h. - Cited References: 48. - We thank A. Khabibrakhmanov for comments that greatly improved themanuscript. The investigation of the TPS nanoribbon stability was supported by the Russian Science Foundation (Project identifier: 17-72-20223). The sensing properties of the nanoribbons were investigated with the financial support of the RFBR (17-33-50125 mol_nr) and Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST "MISiS" (No. K2-2019-016). The authors are grateful to the supercomputer cluster NUST "MISiS'' provided by Materials Modeling and Development Laboratory and to the Joint Supercomputer Center of the Russian Academy of Sciences . - ISSN 1463-9076. - ISSN 1463-9084

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
TOTAL-ENERGY CALCULATIONS
   STRUCTURAL EQUATION
   FABRICATION
   NANOWIRES
Аннотация: One dimensional Ta2(Pd/Pt)3(S/Se)8 nanoribbons (TPS-NR) are considered as a promising material in nanoelectronics due to their intrinsic semiconducting electronic properties. In this article, we study the stability of TPS-NR by considering their oxidation process. Our calculations showed that the Ta2(Pd/Pt)3Se8 nanoribbons are more environmentally stable than Ta2(Pd/Pt)3S8-NR. We studied the thermodynamics of the formation of monovacancies and their impact on the electronic properties of TPS-NR. Additionally, the sensing properties of environmentally stable Ta2Pd3Se8 nanoribbons were investigated. The observed changes of the electronic structure and transport properties after the adsorption of CO, NH3 and NO2 molecules reveal the mechanisms of possible application of Ta2Pd3Se8 nanoribbons as a gas sensor. The electronic transport properties of the nanoribbons exhibit a notable response to the presence of gas molecules.

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Держатели документа:
Natl Univ Sci & Technol MISiS, 4 Leninskiy Prospekt, Moscow 119049, Russia.
State Univ, Moscow Inst Phys & Technol, 9 Inst Sky 61, Dolgoprudnyi 141701, Moscow Region, Russia.
RAS, Emanuel Inst Biochem Phys, 4 Kosygin St, Moscow 119334, Russia.
Russian Acad Sci, Fed Res Ctr KSC, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Sukhanova, Ekaterina, V; Visotin, M. A.; Высотин, Максим Александрович; Popov, Zakhar, I; Sorokin, Pavel B.; Russian Science FoundationRussian Science Foundation (RSF) [17-72-20223]; RFBRRussian Foundation for Basic Research (RFBR) [17-33-50125 mol_nr]; Ministry of Education and Science of the Russian Federation of the NUST "MISiS" [K2-2019-016]
}
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Study of plasmons and thermoelectric properties of nanoparticles connected by thin conductive bridges / A. S. Fedorov, P. O. Krasnov, M. A. Visotin, H. Ågren // The Fifth Asian School-Conference on Physics and Technology of Nanostructured Materials : Proceedings. - VLadivostok : Dalnauka Publishing, 2020. - Ст. VI.30.03o. - P. 168. - This study was supported by the Russian Science Foundation, project no. 16-13-00060. . - ISBN 978-5-8044-1698-1

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Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Krasnov, P.O.; Visotin, M. A.; Высотин, Максим Александрович; Ågren, H.; Asian School-Conference on Physics and Technology of Nanostructured Materials(5 ; 2020 ; 30 Jul - 3 Aug ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(5 ; 2013 ; 30 июля - 3 авг. ; Владивосток)
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Visotin, M. A.
Approach for prediction of orientation relationships and interface structures and its application to α-, β-, γ-FeSi2 and Si / M. A. Visotin, I. A. Tarasov // Nanostructures: physics and technology : proc. 28th Int. symp. - 2020. - Ст. NC.13. - P. 152-153. - Cited References: 13 . - ISBN 978-5-93634-066-6

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Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Высотин, Максим Александрович; Nanostructures: Physics and Technology, International Symposium(28 ; 2020 ; 28 Sept.-2 Oct. ; Minsk, Belarus); Институт физики им. Б. И. Степанова НАН Беларуси; Санкт-Петербургский национальный исследовательский Академический университет Российской академии наукФизико-технический институт им. А.Ф. Иоффе РАН; Научно-технологический центр микроэлектроники и субмикронных гетероструктур Российской академии наук
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Prediction of formation of competing phases during the growth of (Mn1-xCrx)2GaC thin films on MgO(111) with the use of effective heat of formation model and near coincidence site lattice approaches [Text] / Zoya Nazarova, Alexander Nazarov, Ivan Tarasov, Maxim Visotin, Sergey Varnakov and Sergey Ovchinnikov // 1st FunMAX Workshop 2020 : Book of Abstracts. - 2020. - P. 19. - Cited References: 2. - The study was carried out with the financial support of the Government of the Russian Federation within the framework of a grant for the creation of world-class laboratories (Agreement No. 075-15-2019-1886).

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Доп.точки доступа:
Nazarova, Z. I.; Nazarov, A.; Tarasov, I. A.; Тарасов, Иван Анатольевич; Visotin, M. A.; Высотин, Максим Александрович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; International Online Workshop on the properties of Functional MAX-materials(1 ; 2020 ; Aug ; 10-12 ; Krasnoyarsk); Kirensky Institute of Physics; Институт физики им. Л.В. Киренского Сибирского отделения РАН
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Growth of α-FeSi2 nanocrystals on silicon surface: the impact of gold and the Si/Fe flux ratio, the origin and the prediction of α/Si orientation relationships and interface structures / Ivan Tarasov, Maxim Visotin, Sergey Varnakov and Sergey Ovchinnikov // 1st FunMAX Workshop 2020 : Book of Abstracts. - 2020. - P. 11. - Cited References: 2. - The study was carried out with the financial support of the Government of the Russian Federation within the framework of a grant for the creation of world-class laboratories (Agreement No. 075-15-2019-1886).

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Держатели документа:
Kirensky Institute of Physics

Доп.точки доступа:
Tarasov, A. S.; Тарасов, Антон Сергеевич; Visotin, M. A.; Высотин, Максим Александрович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; International Online Workshop on the properties of Functional MAX-materials(1 ; 2020 ; Aug ; 10-12 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН
}
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Iron silicides formation on Si (100) and (111) surfaces through theoretical modeling of sputtering and annealing / I. V. Chepkasov, V. S. Baidyshev, E. V. Sukhanova [et al.] // Appl. Surf. Sci. - 2020. - Vol. 527. - Ст. 146736, DOI 10.1016/j.apsusc.2020.146736. - Cited References: 67. - We thank Dr. Ivan Tarasov for fruitful discussions. The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University and resources of the Center for the Information and Computing of Novosibirsk State University. The molecular dynamics study of sputtering and annealing iron silicides was supported by the Russian Science Foundation, project no. 16-13-00060-П. All quantum-chemical calculations were supported by Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISiS” (No. K2-2020-009) . - ISSN 0169-4332
Кл.слова (ненормированные):
Fe3Si -- Epitaxial films -- Sputtering -- Annealing -- MD simulation
Аннотация: The iron silicides formation during epitaxial film grown process on the (100) and (111) silicon surfaces were investigated using molecular dynamics (MD). The iron and silicon atom deposition rate and silicon substrate temperature influence on the formed iron silicide structure and stoichiometric composition were studied in detail. During the growth of iron silicide crystal structure significant diffusion of the substrate atoms into the forming BCC core occurs, this intensifies with the substrate temperature increase, and the ratio of substrate atoms inside the Fe3Si phase reaches nearly 12%. The BCC structure formation is less active on the (100) surface, and at the temperatures as low as 26 °C and 300 °C the iron silicide crystal phase does not form at all. However, with the temperature increase or the deposition rate decrease, the crystal structure formation processes occur more actively in both cases of (100) and (111) surfaces. Thus, the effect of the deposition rate decrease is identical to the temperature growth. It was shown that the formation of the structured B2 phase of iron silicide in buffer layer between the film and the substrate leads to the inhibition of the mutual diffusion of iron and silicon atoms.

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Держатели документа:
Skolkovo Institute of Science and Technology, 30, bld. 1 Bolshoy Boulevard, Moscow, 121205, Russian Federation
Katanov Khakas State University, 90 Lenin pr., Abakan, 655017, Russian Federation
Moscow Institute of Physics and Technology (National Research University), 9 Institutskiy per., Dolgoprudny, Moscow Region, 141701, Russian Federation
Emanuel Institute of Biochemical Physics RAS, Moscow, 199339, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 50/38 Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, 660041, Russian Federation
EK-MFA, Dept. of Nanostructures, Budapest, Hungary
National University of Science and Technology MISiS, 4 Leninskiy pr., Moscow, 119049, Russian Federation
Plekhanov Russian University of Economics, 36 Stremyanny per., Moscow, 199339, Russian Federation

Доп.точки доступа:
Chepkasov, I. V.; Baidyshev, V. S.; Sukhanova, E. V.; Visotin, M. A.; Высотин, Максим Александрович; Sule, P.; Popov, Z. I.
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Triple VTe2/graphene/VTe2 heterostructures as perspective magnetic tunnel junctions / L. V. Begunovich, A. V. Kuklin, M. A. Visotin [et al.] // Appl. Surf. Sci. - 2020. - Vol. 510. - Ст. 145315, DOI 10.1016/j.apsusc.2020.145315. - Cited References: 67. - This work was supported by the government contract of the Ministry of Science and Higher Education of the Russian Federation to Siberian Federal University (Grant No. 16.1455.2017/PCh ) and Russian Foundation for Basic Research , 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”. P.V.A. and A.V.K. gratefully acknowledges the financial support of National Research Foundation of Republic of Korea for support under Grant No. NRF-2017R1A2B4004440 . A.V.K. also acknowledges the US Air Force Office of Scientific Research (contract FA-9550-18-1-0032) for support. The authors would like to thank Information Technology Center, Novosibirsk State University, Institute of Computational Modelling of SB RAS, Krasnoyarsk for providing the access to supercomputer facilities, and Irkutsk Supercomputer Center of SB RAS for providing the access to HPC-cluster “Akademik V.M. Matrosov” (Irkutsk Supercomputer Center of SB RAS, Irkutsk: ISDCT SB RAS; http://hpc.icc.ru, accessed 13.05.2019 ) . - ISSN 0169-4332
Кл.слова (ненормированные):
Magnetic tunnel junction -- Vanadium ditelluride monolayer -- Transition metal dichalcogenides -- Graphene -- Density functional theory
Аннотация: New perspective 1.4 nm thick spin-polarized triple heterostructures based on graphene sandwiched between two vanadium ditelluride monolayers (VTe2/graphene/VTe2) were studied using ab initio DFT technique. Both possible trigonal prismatic (H-VTe2) and octahedral (T-VTe2) VTe2 phases were considered to design and study graphene-based heterostructures. It was shown that the interaction with graphene changes the electronic structure of 2D T-VTe2 from metallic to half-metallic, making T phase perspective to be used for magnetic tunnel junctions. The electronic subsystem of graphene fragment is slightly hole doped. Calculated tunnel magnetoresistance ratio for the favorable heterostructure configuration estimated within the Julliere model is 220%, which opens a way to use VTe2/graphene/VTe2 as prospective magnetic tunnel junction in novel spintronic nanodevices based on tunnel magnetic resistance and spin transfer torque effects.

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Держатели документа:
Siberian Federal University, 79 Svobodny Av., Krasnoyarsk, 660041, Russian Federation
Department of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, Royal Institute of Technology, Stockholm, SE-10691, Sweden
Kirensky Institute of Physics SB RAS, 50-38 Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Department of Chemistry, Kyungpook National University, 80 Daehakro, Bukgu, Daegu, 41566, South Korea

Доп.точки доступа:
Begunovich, L. V.; Kuklin, A. V.; Visotin, M. A.; Высотин, Максим Александрович; Kuzubov, A. A.; Tomilin, F. N.; Томилин, Феликс Николаевич; Tarasov, A. S.; Тарасов, Антон Сергеевич; Mikhalev, Y. G.; Avramov, P. V.
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10.

    Charge-transfer plasmons with narrow conductive molecular bridges: A quantum-classical theory / A. S. Fedorov, P. O. Krasnov, M. A. Visotin [et al.] // J. Chem. Phys. - 2019. - Vol. 150, Is. 24. - Ст. 244125, DOI 10.1063/1.5131734. - Cited References: 56. - This study was supported by the Russian Science Foundation, Project No. 18-13-00363. . - ISSN 0021-9606. - ISSN 1089-7690
   Перевод заглавия: Плазмоны с переносом заряда в системах с узкими проводящими молекулярными мостиками: квантово-классическая теория
Аннотация: We analyze a new type of plasmon system arising from small metal nanoparticles linked by narrow conductive molecular bridges. In contrast to the well-known charge-transfer plasmons, the bridge in these systems consists only of a narrow conductive molecule or polymer in which the electrons move in a ballistic mode, showing quantum effects. The plasmonic system is studied by an original hybrid quantum-classical model accounting for the quantum effects, with the main parameters obtained from first-principles density functional theory simulations. We have derived a general analytical expression for the modified frequency of the plasmons and have shown that its frequency lies in the near-infrared (IR) region and strongly depends on the conductivity of the molecule, on the nanoparticle–molecule interface, and on the size of the system. As illustrated, we explored the plasmons in a system consisting of two small gold nanoparticles linked by a conjugated polyacetylene molecule terminated by sulfur atoms. It is argued that applications of this novel type of plasmon may have wide ramifications in the areas of chemical sensing and IR deep tissue imaging.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Federal Siberian Research Clinical Center under FMBA of Russia, 660037 Krasnoyarsk, Russia
Siberian Federal University, 660041 Krasnoyarsk, Russia
Reshetnev Siberian State University of Science and Technology, 660037 Krasnoyarsk, Russia
Division of Theoretical Chemistry and Biology, Royal Institute of Technology, SE-100 44 Stockholm, Sweden

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Krasnov, P. O.; Visotin, M. A.; Высотин, Максим Александрович; Tomilin, F. N.; Томилин, Феликс Николаевич; Polyutov, S. P.; Полютов, Сергей Петрович; Ågren, H.
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11.

Описание изобретения к патенту 2681635 Российская Федерация

Способ получения нанокристаллов силицида железа α-FeSi 2 с изменяемой преимущественной ориентацией / И. А. Тарасов [и др.]. - № 2018104934 ; Заявл. 08.02.2018 ; Опубл. 11.03.2019 // Изобретения. Полезные модели : офиц. бюл. Фед. службы по интеллектуал. собственности (Роспатент). - 2019. - № 8
Аннотация: Изобретение относится к технологии получения материалов нанометрового размера, состоящих из нанокристаллов силицида железа α-FeSi2 с контролируемо изменяемой преимущественной кристаллографической ориентацией, формой и габитусом, и может применяться для разработки новых функциональных элементов в спинтронике и нанотехнологии. Способ получения нанокристаллов силицида железа α-FeSi2 с изменяемой преимущественной ориентацией включает предварительную химическую подготовку поверхности подложки кремния в водном растворе плавиковой кислоты и ее очистку путем отжига при 840-900°С, осаждение слоя золота на подложку кремния ориентацией Si(001) при комнатной температуре методом термического испарения в сверхвысоком вакууме, повышение температуры подложки до 840°С и соосаждение железа и кремния при атомном соотношении от 1:2 до 3:1. Техническим результатом изобретения является контролируемое получение нанокристаллов α-FeSi2 на поверхности кремния с различными преимущественными кристаллографическими ориентационными соотношениями, изменяемой огранкой и формой нанокристалла α-FeSi2 для одного и того же ориентационного соотношения. 3 ил., 1 табл., 4 пр.

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

Доп.точки доступа:
Тарасов, Иван Анатольевич; Tarasov, I. A.; Яковлев, Иван Александрович; Yakovlev, I. A.; Высотин, Максим Александрович; Visotin, M. A.; Смолярова, Татьяна Евгеньевна; Smolyarova, T. E.; Варнаков, Сергей Николаевич; Varnakov, S. N.; Овчинников, Сергей Геннадьевич; Ovchinnikov, S. G.; Федеральный исследовательский центр "Красноярский научный центр Сибирского отделения Российской академии наук"; Федеральная служба по интеллектуальной собственности (Роспатент); Федеральный институт промышленной собственности
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12.

Doping and temperature evolution of pseudogap and spin-spin correlations in the two-dimensional Hubbard model [Preprint] / V. I. Kuz'min, M. A. Visotin, S. V. Nikolaev, S. G. Ovchinnikov. - Electronic text data // ArXiv. - 2020. - Ст. 2001.05143. - Cited References: 86. - The reported study was funded by RFBR according to the research project No. 18-32-00256 (all the results concerning the influence of short-range correlations on the electronic spectral properties). The reported study was also funded by Russian Foundation for Basic Research and Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research projects “Electronic correlation effects and multiorbital physics in iron-based materials and cuprates” number 19-42-240007, and “Features of electron-phonon coupling in high-temperature superconductors with strong electron correlations” number 18-42-240017
Рубрики:
Strongly Correlated Electrons
Аннотация: Cluster perturbation theory is applied to the two-dimensional Hubbard t−t′−t′′−U model to obtain doping and temperature dependent electronic spectral function with 4×4 and 12-site clusters. It is shown that evolution of the pseudogap and electronic dispersion with doping and temperature is similar and in both cases it is significantly influenced by spin-spin short-range correlations. When short-range magnetic order is weakened by doping or temperature and Hubbard-I like electronic dispersion becomes more pronounced, the Fermi arc turns into large Fermi surface and the pseudogap closes. It is demonstrated how static spin correlations impact the overall dispersion's shape and how accounting for dynamic contributions leads to momentum-dependent spectral weight at the Fermi surface and broadening effects.

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

Доп.точки доступа:
Kuz'min, V. I.; Кузьмин, Валерий Ипполитович; Visotin, M. A.; Высотин, Максим Александрович; Nikolaev, S. V.; Николаев, Сергей Викторович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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13.

Prediction of orientation relationships and interface structures between α-, β-, γ-FeSi2 and Si phases / M. A. Visotin, I. A. Tarasov, A. S. Fedorov [et al.] // Acta Crystallogr. B. - 2020. - Vol. 76. - P. 469-482, DOI 10.1107/S2052520620005727. - Cited References: 85. - The following funding is acknowledged: Russian Science Foundation (grant No. 16-13-00060-Pi). . - ISSN 2052-5206

РУБ Chemistry, Multidisciplinary + Crystallography
Рубрики:
THERMAL-EXPANSION
   BETA-FESI2 FILMS
   GROWTH
   SILICON
   DIFFRACTION
Кл.слова (ненормированные):
interface structure -- structure prediction -- orientation relationship -- near-coincidence site -- edge-to-edge matching -- iron silicide -- DFT calculations -- thermal expansion
Аннотация: A pure crystallogeometrical approach is proposed for predicting orientation relationships, habit planes and atomic structures of the interfaces between phases, which is applicable to systems of low-symmetry phases and epitaxial thin film growth. The suggested models are verified with the example of epitaxial growth of α-, γ- and β-FeSi2 silicide thin films on silicon substrates. The density of near-coincidence sites is shown to have a decisive role in the determination of epitaxial thin film orientation and explains the superior quality of β-FeSi2 thin grown on Si(111) over Si(001) substrates despite larger lattice misfits. Ideal conjunctions for interfaces between the silicide phases are predicted and this allows for utilization of a thin buffer α-FeSi2 layer for oriented growth of β-FeSi2 nanostructures on Si(001). The thermal expansion coefficients are obtained within quasi-harmonic approximation from the DFT calculations to study the influence of temperature on the lattice strains in the derived interfaces. Faster decrease of misfits at the α-FeSi2(001)||Si(001) interface compared to γ-FeSi2(001)||Si(001) elucidates the origins of temperature-driven change of the phase growing on silicon substrates. The proposed approach guides from bulk phase unit cells to the construction of the interface atomic structures and appears to be a powerful tool for the prediction of interfaces between arbitrary phases for subsequent theoretical investigation and epitaxial film synthesis.

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Держатели документа:
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Visotin, M. A.; Высотин, Максим Александрович; Tarasov, I. A.; Тарасов, Иван Анатольевич; Fedorov, A. S.; Федоров, Александр Семенович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Science FoundationRussian Science Foundation (RSF) [16-13-00060-Pi]
}
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14.

Doping and temperature evolution of pseudogap and spin-spin correlations in the two-dimensional Hubbard model / V. I. Kuz'min, M. A. Visotin, S. V. Nikolaev, S. G. Ovchinnikov // Phys. Rev. B. - 2020. - Vol. 101, Is. 11. - Ст. 115141, DOI 10.1103/PhysRevB.101.115141. - Cited References: 97. - The reported study was funded by RFBR according to Research Project No. 18-32-00256 (all the results concerning the influence of short-range correlations on the electronic spectral properties). The reported study was also funded by RFBR according to Research Project No. 18-32-01062; the Russian Foundation for Basic Research and Government of Krasnoyarsk Territory, the Krasnoyarsk Regional Fund of Science to the Research Projects "Electronic correlation effects and multiorbital physics in iron-based materials and cuprates" No. 19-42-240007 and "Features of electron-phonon coupling in high-temperature superconductors with strong electron correlations" No. 18-42-240017. . - ISSN 2469-9950. - ISSN 2469-9969

РУБ Materials Science, Multidisciplinary + Physics, Applied + Physics, Condensed Matter
Рубрики:
QUASI-PARTICLE DISPERSION
   FERMI-SURFACE
   QUANTUM OSCILLATIONS
   LANCZOS METHOD
Аннотация: Cluster perturbation theory is applied to the two-dimensional Hubbard t - t' - t '' - U model to obtain doping and temperature-dependent electronic spectral function with 4 x 4 and 12-site clusters. It is shown that evolution of the pseudogap and electronic dispersion with doping and temperature is similar and in both cases it is significantly influenced by spin-spin short-range correlations. When short-range magnetic order is weakened by doping or temperature and Hubbard-I-like electronic dispersion becomes more pronounced, the Fermi arc turns into a large Fermi surface and the pseudogap closes. It is demonstrated how static spin correlations impact the overall dispersion's shape and how accounting for dynamic contributions leads to momentum-dependent spectral weight at the Fermi surface and broadening effects.

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Держатели документа:
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Kuz'min, V. I.; Кузьмин, Валерий Ипполитович; Visotin, M. A.; Высотин, Максим Александрович; Nikolaev, S. V.; Николаев, Сергей Викторович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; RFBRRussian Foundation for Basic Research (RFBR) [18-32-00256, 18-32-01062]; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR); Government of Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science [19-42-240007, 18-42-240017]
}
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15.

Первопринципные исследования полимеризации эндоэдральных металлофуллеренов Y@C82 при высоких давлениях / Г. Н. Чурилов, В. И. Елесина, Н. Г. Внукова, Н. С. Николаев // II Межд. конф. мол. ученых, работающих в обл. углеродных мат. : сб. тезисов докладов. - 2019. - С. 285-287. - Библиогр.: 8. - Работа была выполнена при финансовой поддержке гранта РФФИ N18-29-19080

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

Доп.точки доступа:
Федоров, Александр Семенович; Fedorov, A. S.; Высотин, Максим Александрович; Visotin, M. A.; Международная конференция молодых ученых, работающих в области углеродных материалов(2 ; 2019 ; май ; 29-31 ; Москва / Троицк); "Углеродное общество", общероссийская общественная организация специалистов в области углерода; Российская национальная нанотехнологическая сеть; Технологический институт сверхтвердых и новых углеродных материаловИнститут физики высоких давлений им. Л. Ф. Верещагина РАН; Московский государственный университет им. М.В. Ломоносова
}
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16.

Charge-transfer plasmons of complex nanoparticle arrays connected by conductive molecular bridges / A. S. Fedorov, M. A. Visotin, E. V. Eremkin [et al.] // Phys. Chem. Chem. Phys. - 2022. - Vol. 24, Is. 32. - P. 19531-19540, DOI 10.1039/d2cp01811j. - Cited References: 43. - The work is supported (ASF, EVE, POK, and SPP) by the Russian Science Foundation (project no. 18-13-00363) . - ISSN 1463-9076
Кл.слова (ненормированные):
Charged nanoparticles -- Complex nanoparticles -- Coulombs energy -- External electromagnetic field -- Molecular bridges -- Molecular dynamics algorithms -- Molecular linkers -- Nanoparticle array -- Plasmon frequency -- Statistic approaches
Аннотация: Charge-transfer plasmons (CTP) in complexes of metal nanoparticles bridged by conductive molecular linkers are theoretically analysed using a statistic approach. The applied model takes into account the kinetic energy of carriers inside the linkers including its dissipation and the Coulomb energy of the charged nanoparticles. The plasmons are statistically investigated for systems containing a large number of complexes of bridged nanoparticles of realistic sizes generated using a simplified molecular dynamics algorithm, where the geometries of the complexes are dependent on the rate of connection of the linkers with the nanoparticles. As illustrated, the distribution of CTP frequencies in the generated nanoparticle complexes is very inhomogeneous. It has a narrow peak, corresponding to CTP plasmons in dimers, and two broad peaks, corresponding mainly to low and high-frequency oscillations in chains of connected nanoparticles. It is found that in general the plasmon frequencies depend inversely on the value of the complex dipole moment of the plasmon oscillation, where the assumption follows that low-frequency plasmons will be more efficiently excited in an external electromagnetic field. To calculate the CTP energy absorption in this field two model modifications are proposed: a system-external electromagnetic field interaction model and a simplified broadening plasmon peak model where the plasmons are calculated at first without damping and where the delta-shaped oscillation peaks are broadened then due to the damping. It is demonstrated that both modifications lead to a wide and almost monotonic absorption in the IR region for all generated systems containing a large number of bridged nanoparticles due to the presence of a large number of CTPs in this region.

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Держатели документа:
International Research Center of Spectroscopy and Quantum Chemistry - IRC SQC, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala, SE-751 20, Sweden
Federal Siberian Research Clinical Center under FMBA of Russia, Krasnoyarsk, 660037, Russian Federation

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Visotin, M. A.; Высотин, Максим Александрович; Eremkin, E. V.; Krasnov, P. O.; Agren, H.; Polyutov, S. P.
}
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17.

New ternary magnetic films of MAX phases / I. A. Tarasov, I. A. Yakovlev, M. A. Visotin [et al.] // The Sixth Asian school-conference on physics and technology of nanostructured materials : Proceedings. - VLadivostok, 2022. - Ст. Plenary 10. - P. 23-24. - Cited References: 16 . - ISBN 987-5-8044-1716-2
Аннотация: This article is devoted to the data analysis of magneto-optical ellipsometry data when they are collected from structures with uniaxial optical anisotropy. The magneto-optical parameter, being a part of an off-diagonal tensor elements of dielectric permit tivity, was deduced through Maxwell equations consideration. The way of carrying out an experiment is also dicsussed.

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Держатели документа:
Kirensky Institute of Physics, FRC KSC SB RAS
Siberian Federal University
Reshetnev Siberian State University of Science and Technology

Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Visotin, M. A.; Высотин, Максим Александрович; Rautskii, M. V.; Рауцкий, Михаил Владимирович; Tarasov, A. S.; Тарасов, Антон Сергеевич; Lyashchenko, S. A.; Лященко, Сергей Александрович; Maximova, O. A.; Максимова, Ольга Александровна; Varnakov, S. N.; Варнаков, Сергей Николаевич; Andryushchenko, T. A.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Asian School-Conference on Physics and Technology of Nanostructured Materials(6 ; 2022 ; Apr. 25-29 ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(6 ; 2022 ; 25-29 апр. ; Владивосток)
}
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18.

    Insights into fullerene polymerization under the high pressure: The role of endohedral Sc dimer / S. V. Erohin, V. D. Churkin, N. G. Vnukova [et al.] // Carbon. - 2022. - Vol. 189. - P. 37-45, DOI 10.1016/j.carbon.2021.12.040. - Cited References: 39. - The authors gratefully acknowledge the financial support of RFBR (Project identifier:18-29-19080). The calculations were performed at supercomputer cluster provided by the Materials Modeling and Development Laboratory at NUST “MISIS” and Joint Supercomputer Center of the Russian Academy of Sciences. The authors thank the staff of the Information Technology Department of the Moscow Institute of Physics and Technology and express their gratitude to the Data Center Group for their help in making calculations. M.P. acknowledges the support of the Ministry of Science and Higher Education of the Russian Federation in the framework of the State Task (project code 0718-2020-0037) for Raman study, interpretation, and discussion of obtained results as well as Russian Science Foundation (project #20-12-00097) for investigation of fullerite mechanical properties. V.D.C. acknowledges the support of RFBR (Project identifier:20-32-90038) . - ISSN 0008-6223
   Перевод заглавия: Взгляд на полимеризацию фуллерена под высоким давлением: роль эндоэдральных димеров Sc
Кл.слова (ненормированные):
Endohedral metallofullerenes -- Fullerite -- Pressure induced phase transformation -- Density functional theory -- Density functional based tight binding
Аннотация: In this work, through the technology of producing endohedral metallofullerene in macroscopic quantities, the process of pressure polymerization of Sc2C2@C82 and their mechanical properties have been investigated in detail using a set of experimental and theoretical methods. The crucial role of endohedral atoms is demonstrated by comparison with pristine fullerenes. It is shown that the embedding of Sc2C2 complex inside a fullerene significantly facilitates the polymerization process which finally leads to the highly rigid material at high pressures.

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Держатели документа:
Technological Institute for Superhard and Novel Carbon Materials, 7a Tsentralnaya Street, Troitsk, Moscow, Russian Federation
National University of Science and Technology MISiS, Leninskiy prospect 4, Moscow, 119049, Russian Federation
Moscow Institute of Physics and Technology, Institute lane 9, Dolgoprudniy, Moscow region, Russian Federation
Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics FRC KSC SB RAS, FSBSI “Federal Research Center “Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, Russian Federation
Tomsk State University, Tomsk, 634050, Russian Federation
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, 119334, Russian Federation
Institute of Chemistry and Chemical Technology, FRC KSC SB RAS, FSBSI “Federal Research Center “Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Erohin, S. V.; Churkin, V. D.; Vnukova, N. G.; Внукова, Наталья Григорьевна; Visotin, M. A.; Высотин, Максим Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Zhukov, V. V.; Antipina, L. Yu.; Tomashevich, Ye. V.; Mikhlin, U. L.; Popov, M. Yu.; Churilov, G. N.; Чурилов, Григорий Николаевич; Sorokin, P. B.; Fedorov, A. S.; Федоров, Александр Семенович
}
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19.

Feature of the endohedral metallofullerene Y@C82 and Gd@C82 polymerization under high pressure / V. V. Zhukov, S. V. Erohin, V. D. Churkin [et al.] // J. Phys. Chem. C. - 2022. - Vol. 126, Is. 40. - P. 17366-17373, DOI 10.1021/acs.jpcc.2c05139. - Cited References: 35. - The authors gratefully acknowledge the financial support of the RFBR (project identifier: 18-29-19080). V.D.C. acknowledges the support of the RFBR (project identifier: 20-32-90038). M.Y.P. acknowledges the support of the Ministry of Science and Higher Education of the Russian Federation in the framework of the State Task (project code 0718-2020-0037) for Raman study, interpretation, and discussion of obtained results and Russian Science Foundation (project #20-12-00097) for investigation of fullerite mechanical properties. V.V.Z., S.V.E., and P.B.S. acknowledge the support of the Ministry of Science and Higher Education of the Russian Federation in the framework of the strategic academic leadership program “Priority 2030” (no. K6-2022-041). The calculations were performed at the supercomputer cluster provided by the Materials Modeling and Development Laboratory at NUST “MISIS” and the Joint Supercomputer Center of the Russian Academy of Sciences. The authors thank the staff of the Information Technology Department of the Moscow Institute of Physics and Technology and express their gratitude to the Data Center Group for their help in performing calculations . - ISSN 1932-7447
Кл.слова (ненормированные):
Fullerenes -- Diamond anvil cell technique -- Endohedral metallofullerenes -- Experimental approaches -- Fullerene cages -- Gadolinia -- High bulk modulus -- High pressure -- Low pressures -- Polymerized material -- Theoretical approach -- Polymerization
Аннотация: In the present work, the polymerization of endohedral metallofullerenes (EMFs) with gadolinium (Gd@C82) and yttrium atoms (Y@C82) at high pressures achieved using the shear diamond anvil cell technique is studied using both theoretical and experimental approaches. It is found that in contrast to pure fullerenes, EMF polymerization starts at lower pressures with similar behavior for both metals inside the fullerene cage. EMF polymerization occurs smoothly and finally leads to a significant increase in the number of interfullerene bonds at pressures higher than ∼20 GPa. Finally, a high bulk modulus of both EMF-polymerized materials is obtained using Raman spectra.

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Держатели документа:
Technological Institute for Superhard and Novel Carbon Materials, Troitsk, Moscow, 108840, Russian Federation
National University of Science and Technology MISiS, Moscow, 119049, Russian Federation
Moscow Institute of Physics and Technology, Dolgoprudniy, Moscow, 141701, Russian Federation
Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, 119334, Russian Federation
Institute of Chemistry and Chemical Technology, The Siberian Branch of the RAS, Federal Research Center KSC Siberian Branch Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Zhukov, V. V.; Erohin, S. V.; Churkin, V. D.; Vnukova, N. G.; Внукова, Наталья Григорьевна; Antipina, L. Y.; Elesina, V. I.; Елесина, Виктория Игоревна; Visotin, M. A.; Высотин, Максим Александрович; Tomashevich, Y. V.; Popov, M. Y.; Churilov, G. N.; Чурилов, Григорий Николаевич; Sorokin, P. B.; Fedorov, A. S.; Федоров, Александр Семенович
}
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20.

Intense charge transfer plasmons in golden nanoparticle dimers connected by conductive molecular linkers / A. S. Fedorov, M. A. Visotin, A. V. Lukyanenko [et al.] // J. Chem. Phys. - 2024. - Vol. 160, Is. 8. - Ст. 084110, DOI 10.1063/5.0183334. - Cited References: 52. - This study was supported by the Russian Science Foundation, Agreement No. 23-12-20007, and the Government of the Krasnoyarsk Territory and the Krasnoyarsk Territorial Foundation for Support of Scientific and R&D Activities, Agreement No. 256 . - ISSN 0021-9606. - ISSN 1089-7690
Аннотация: Golden nanoparticle dimers connected by conjugated molecular linkers 1,2-bis(2-pyridyl)ethylene are produced. The formation of stable dimers with 22 nm diameter nanoparticles is confirmed by transmission electron microphotography. The possibility of charge transfer through the linkers between the particles in the dimers is shown by the density functional theory calculations. In addition to localized plasmon resonance of solitary nanoparticles with a wavelength of 530 nm, the optical spectra exhibit a new intense absorption peak in the near-infrared range with a wavelength of ∼780 nm. The emergent absorption peak is attributed to the charge-transfer plasmon (CTP) mode; the spectra simulated within the CTP developed model agree with the experimental ones. This resonant absorption may be of interest to biomedical applications due to its position in the so-called transmission window of biological tissues. The in vitro heating of CTP dimer solution by a laser diode with a wavelength of 792 nm proved the efficiency of CTP dimers for achieving a temperature increase of ΔT = 6 °C, which is sufficient for hyperthermia treatment of malignant tumors. This indicates the possibility of using hyperthermia to treat malignant tumors using the material we synthesized.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
International Research Center of Spectroscopy and Quantum Chemistry – IRC SQC, Siberian Federal University, 660041 Krasnoyarsk, Russia
Siberian Federal University, 660041 Krasnoyarsk, Russia
Institute of Computational Modeling, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Visotin, M. A.; Высотин, Максим Александрович; Lukyanenko, A. V.; Лукьяненко, Анна Витальевна; Gerasimov, V. S.; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич
}
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