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538.915
Т 33


    Теоретическое исследование влияния деформации на электронную структуру монослоя гексагонального нитрида бора / М . В. Сержантова, А. А. Кузубов, А. С. Федоров [и др.] // Вестник Сибирского государственного аэрокосмического университета им. академика М.Ф. Решетнева. - 2011. - № 3. - С. 150-155 . - ISSN 1816-9724
   Перевод заглавия: Theoretical study of the influence of deformation on the electronic structure of a hexagonal boron nitride monolayer

ГРНТИ	29.19
УДК	538.915

Рубрики:

Кл.слова (ненормированные):
адатомы -- adatoms -- hexagonal boron nitride monolayer (h-bn) -- density functional theory (dft) -- electronic structure -- vacancies -- монослой гексагонального нитрида бора (h-bn) -- теория функционала плотности (dft) -- электронная структура -- вакансии
Аннотация: Работа посвящена исследованию влияния деформации на электронную структуру и свойства монослоя гексагонального нитрида бора, а также изучению поведения адатомов бора и азота на поверхности монослоя.
Work is devoted research of influence of deformation on electronic structure and properties of a monolayer hexagonal boron nitride, and also to behavior studying adatoms of boron and nitrogen on a monolayer surface.

РИНЦ
Держатели документа:
Институт физики имени Л. В. Киренского Сибирского отделения Российской академии наук
Институт цветных металлов и материаловедения Сибирского федерального университета
Сибирский государственный технологический университет

Доп.точки доступа:
Сержантова, Мария Викторовна; Serzhantova M.V.; Кузубов, Александр Александрович; Kuzubov, A. A.; Федоров, Александр Семенович; Fedorov, A. S.; Томилин, Феликс Николаевич; Tomilin, F. N.; Краснов, Павел Олегович; Krasnov P. O.
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    Кузьмин, Валерий Ипполитович.
    Исследование аномалий электронной дисперсии в модели Хаббарда, t-J- и t-J*-модели в рамках кластерной теории возмущений в представлении Х-операторов / В. И. Кузьмин, С. В. Николаев // Вестник НГУ. Физика. - 2015. - Т. 10, Вып. 1. - С. 50-56. - Библиогр.: 23. - Работа выполнена при финансовой поддержке Российского научного фонда (проект № 14-12-00061). . - ISSN 1818-7994
   Перевод заглавия: Investigation of anomalies in the electronic dispersion of the Hubbard model, t-J and t-J * models within the cluster perturbation theory in the X-operator representation
Кл.слова (ненормированные):
высокотемпературная сверхпроводимость -- электронная структура купратов -- высокоэнергетические кинки -- кластерные теории -- модель Хаббарда -- t-J-модель -- high-temperature superconductivityory -- electronic structure of cuprates -- high-energy kinks -- cluster perturbation theory -- Hubbard model -- t-J-model
Аннотация: В рамках кластерной теории возмущений в представлении Х-операторов Хаббарда рассчитана энергетическая структура электронов в модели Хаббарда, t-J- и t-J *-модели с учетом уширения спектральных линий, соответствующего экспериментам по фотоэмиссионной спектроскопии с угловым разрешением. При энергиях порядка интеграла перескока t в полученных спектрах наблюдаются аномалии, схожие с высокоэнергетическими кинками, наблюдаемыми в экспериментах по фотоэмиссионной спектроскопии с угловым разрешением. Исследовано поведение высокоэнергетических аномалий электронной дисперсии при изменениях величины допирования и параметра кулоновского отталкивания. Проанализировано влияние трехцентровых коррелированных перескоков на результаты расчета.
The electronic structure with the spectral line broadening corresponding to the angle-resolved photoemission spectroscopy resolution has been calculated for the Hubbard model, t-J and t-J * models within the norm-conserving cluster perturbation theory. The electronic dispersion anomalies similar to the high-energy kinks observed in the angle-resolved photoemission spectroscopy experiments are obtained at the energy scale of order of the hopping integral t. The doping dependence of the high-energy anomalies for different Coulomb repulsion values is discussed. The influence of the three-site correlated hopping on the results is analyzed.

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

Доп.точки доступа:
Николаев, Сергей Викторович; Nikolaev, S. V.; Kuz'min, V. I.; Сибирский молодежный семинар по высокотемпературной сверхпроводимости и физике наноструктур – ОКНО 2014 (X ; 13 - 14 ноября 2014 г. ; Новосибирск)
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    Паршин, Александр Михайлович.
    Использование теории катастроф для изучения крупномасштабных флуктуаций в нематических каплях, изготовленных в присутствии магнитного поля / А. М. Паршин, В. Я. Зырянов, А. В. Шабанов // Жидк. кристаллы и их практич. использ. - 2017. - Т. 17, Вып. 1. - С. 83-92 ; Liquid Crystals and their Application, DOI 10.18083/LCAppl.2017.1.83. - Библиогр.: 19 . - ISSN 1991-3966
   Перевод заглавия: Use of catastrophe theory to the study of large-scale fluctuations in nematic droplets prepared under magnetic field
Кл.слова (ненормированные):
капсулированный полимером жидкий кристалл -- энергия сцепления -- катастрофа сборки -- управляющие параметры -- структурный переход -- Nematic -- Polymer -- Anchoring energy -- Cups catastrophe -- Control parameters -- Structural transition
Аннотация: В рамках теории катастроф изучены крупномасштабные флуктуации в каплях нематического жидкого кристалла 5ЦБ, изготовленных по растворной технологии в присутствии магнитного поля. Из анализа потенциальных кривых установлено, что флуктуации обусловлены вариацией директора нематика между потенциальными минимумами, связанными с энергией сцепления жидкий кристалл–полимер и магнитным полем. Определена связь управляющих параметров катастрофы сборки с параметрами сцепления. Рассмотрено влияние магнитного поля на управляющие параметры, ведущее к структурному переходу в капле жидкого кристалла, который соответствует трансформации директора из биполярной структуры с расширенными полюсами в радиальную конфигурацию. На основании проведенного анализа оценены значения энергий сцепления жидкого кристалла с полимерной поверхностью.
In the framework of catastrophe theory the large-scale fluctuations in droplets of nematic 5CB prepared by solution technology under magnetic field have been studied. From the analysis of the potential curves it was found that the fluctuations caused by the variation of the nematic director between potential minima connected with the anchoring energy of a liquid crystal-polymer and magnetic field. A relation between the control parameters of cusp catastrophe with the anchoring parameters has been determined. The influence of magnetic field on the control parameters leading to a structural transition in the droplet of the liquid crystal that corresponds to the director transformation of the bipolar structure with extended pole to a radial configuration has been analyzed. On the basis of the performed analysis the values of the anchoring energies of the liquid crystal with the polymer surface were estimated.

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Держатели документа:
Институт физики им. Л. В. Киренского, ФИЦ КНЦ СО РАН, Академгородок, 50, 660036 Красноярск, Россия
Сибирский федеральный университет, пр. Свободный, 79, 660041 Красноярск, Россия

Доп.точки доступа:
Зырянов, Виктор Яковлевич; Zyryanov, V. Ya.; Шабанов, Александр Васильевич; Shabanov, A. V.; Parshin, A. M.

}
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Gluck, M.
Wannier-Stark resonances in optical and semiconductor superlattices / M. . Gluck, A. R. Kolovsky, H. J. Korsch // Phys. Rep.-Rev. Sec. Phys. Lett. - 2002. - Vol. 366, Is. 3. - P. 103-182, DOI 10.1016/S0370-1573(02)00142-4. - Cited References: 234 . - ISSN 0370-1573

РУБ Physics, Multidisciplinary
Рубрики:
UNIFORM ELECTRIC-FIELD
   QUANTUM CHAOTIC SCATTERING
   FRANZ-KELDYSH OSCILLATIONS
   METAL-INSULATOR-TRANSITION
   ALTERNATING SITE ENERGIES
   GAAS-ALAS SUPERLATTICES
   RANDOM UNITARY MATRICES
   WAVE-GUIDE ARRAYS
   BLOCH OSCILLATIONS
   PERTURBATION-THEORY
Кл.слова (ненормированные):
Wannier-Stark resonances -- semiconductor superlattices -- optical lattices -- resonance statistics -- quantum chaos -- Optical lattices -- Quantum chaos -- Resonances statistics -- Semiconductor superlattices -- Wannier-Stark resonances
Аннотация: In this work, we discuss the resonance states of a quantum particle in a periodic potential plus a static force. Originally, this problem was formulated for a crystal electron subject to a static electric field and it is nowadays known as the Wannier-Stark problem. We describe a novel approach to the Wannier-Stark problem developed in recent years. This approach allows to compute the complex energy spectrum of a Wannier-Stark system as the poles of a rigorously constructed scattering matrix and solves the Wannier-Stark problem without any approximation. The suggested method is very efficient from the numerical point of view and has proven to be a powerful analytic tool for Wannier-Stark resonances appearing in different physical systems such as optical lattices or semiconductor superlattices. (C) 2002 Elsevier Science B.V. All rights reserved.

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Держатели документа:
Univ Kaiserslautern, Fachbereich Phys, D-67653 Kaiserslautern, Germany
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Fachbereich (FB) Physik, Universitat Kaiserslautern, D-67653 Kaiserslautern, Germany
L.V. Kirensky Institute of Physics, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kolovsky, A. R.; Коловский, Андрей Радиевич; Korsch, H. J.
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Unusual shift in the visible absorption spectrum of an active ctenophore photoprotein elucidated by time-dependent density functional theory / F. N. Tomilin, A. V. Rogova, L. P. Burakova [et al.] // Photochem. Photobiol. Sci. - 2021. - Vol. 20, Is. 4. - P. 559-570, DOI 10.1007/s43630-021-00039-5. - Cited References: 61. - The ab initio quantum chemical calculations were funded by RFBR and NSFC as the research project No. 19-54-53004 and RFBR research project No. 20-04-00085. The development of structural atomistic model of berovin without calcium ions generated by the I-TASSER server was funded by project 0721-2020-0033 of the Russian Ministry of Science and Education . - ISSN 1474-905X. - ISSN 1474-9092

РУБ Biochemistry & Molecular Biology + Biophysics + Chemistry, Physical

Аннотация: Active hydromedusan and ctenophore Ca2+-regulated photoproteins form complexes consisting of apoprotein and strongly non-covalently bound 2-hydroperoxycoelenterazine (an oxygenated intermediate of coelenterazine). Whereas the absorption maximum of hydromedusan photoproteins is at 460–470 nm, ctenophore photoproteins absorb at 437 nm. Finding out a physical reason for this blue shift is the main objective of this work, and, to achieve it, the whole structure of the protein–substrate complex was optimized using a linear scaling quantum–mechanical method. Electronic excitations pertinent to the spectra of the 2-hydroperoxy adduct of coelenterazine were simulated with time-dependent density functional theory. The dihedral angle of 60° of the 6-(p-hydroxy)-phenyl group relative to the imidazopyrazinone core of 2-hydroperoxycoelenterazine molecule was found to be the key factor determining the absorption of ctenophore photoproteins at 437 nm. The residues relevant to binding of the substrate and its adopting the particular rotation were also identified.

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Fed Res Ctr Krasnoyarsk Sci Ctr SB RAS, Kirensky Inst Phys SB RAS, Akademgorodok 50-38, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Svobodny 79 Pr, Krasnoyarsk 660041, Russia.
Natl Res Tomsk State Univ, Lenin Ave 36, Tomsk 634050, Russia.
Fed Res Ctr Krasnoyarsk Sci Ctr SB RAS, Photobiol Lab, Inst Biophys SB RAS, Akademgorodok 50-50, Krasnoyarsk 660036, Russia.
Kyungpook Natl Univ, 80 Daehakro, Daegu 41566, South Korea.
Natl Inst Adv Ind Sci & Technol, Res Ctr Computat Design Adv Funct Mat CD FMat, Cent 2,Umezono 1-1-1, Tsukuba, Ibaraki 3058568, Japan.

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Rogova, A. V.; Burakova, L. P.; Tchaikovskaya, O. N.; Avramov, P. V.; Fedorov, D. G.; Vysotski, E. S.; RFBRRussian Foundation for Basic Research (RFBR) [20-04-00085]; NSFCNational Natural Science Foundation of China (NSFC) [19-54-53004]; Russian Ministry of Science and EducationMinistry of Education and Science, Russian Federation [0721-2020-0033]
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Unraveling dynamic Jahn-Teller effect and magnetism in FeTiF6×6H2O single crystal / M. S. Platunov, N. A. Fedorova, Yu. V. Pyastolova [et al.] // J. Alloys Compd. - 2024. - Vol. 999. - Ст. 175104, DOI 10.1016/j.jallcom.2024.175104. - Cited References: 51. - The authors thank the Joint Supercomputer Center (JSCC) of the Russian Academy of Sciences. The authors would like to express their sincere gratitude to the ID12 beamline staff their exceptional dedication and professionalism in performing the synchrotron experiment during the challenging circumstances of the COVID-pandemic. We are particularly grateful to the postdocs, scientists, and technicians who took part in the experiment, ensuring its successful completion. We also gratefully acknowledge the provision of beamtime (Proposal HC-4375) by the European Synchrotron Radiation Facility (ESRF). The access to this world-class facility was instrumental in obtaining the high-quality data that formed the basis of our research. We are deeply appreciative of the contributions of all involved, and we extend our heartfelt thanks to each and every one of them . - ISSN 0925-8388. - ISSN 1873-4669
Кл.слова (ненормированные):
Dynamic Jahn-Teller effect -- Density functional theory -- B3LYP -- Magnetic and electronic properties -- Mossbauer spectroscopy -- XMCD -- XANES
Аннотация: Hydrated iron fluoridotitanate (FeTiF6 × 6 H2O) single crystals are fascinating magnetic materials with unique properties. To understand the underlying mechanisms, this study combines X-ray absorption near-edge structure (XANES) and X-ray magnetic circular dichroism (XMCD) techniques, complemented by density functional theory (DFT) calculations. Polarization-dependent X-ray absorption spectroscopy, encompassing XANES and XMCD, is a powerful technique for probing the local structures and magnetic properties of materials. It is element-selective, bulk-sensitive, and compatible with a wide range of experimental conditions. In this study, we used XANES and XMCD spectroscopies to investigate the local structures and magnetic properties of Fe and Ti in FeTiF6 × 6 H2O single crystals. XANES analysis revealed distinct local environments around Fe and Ti, providing insights into their coordination environments. Element-selective magnetization measurement at the Fe K-edge demonstrated that iron sites in the oxidation state Fe2+ have an unambiguous paramagnetic contribution to the magnetization along the b-axis. Notably, the absence of an XMCD signal at the Ti K-edge confirmed the absence of a magnetic moment in Ti atoms within the crystal. DFT calculations corroborate the experimental findings and provide insights into the electronic structure and magnetic interactions. The combined results provide a comprehensive understanding of the dynamic Jahn-Teller effect in FeTiF6 × 6 H2O single crystals, highlighting the significance of polarization-dependent X-ray absorption spectroscopy in unraveling the intricate magnetic behavior of such materials. This study contributes to the fundamental understanding of magnetism in these materials and paves the way for the development of novel magnetic materials with tailored properties.

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Держатели документа:
Synchrotron Radiation Facility SKIF, Boreskov Institute of Catalysis SB RAS, Kol’tsovo 630559 , Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Institute of Chemistry, Far Eastern Branch of RAS, Vladivostok 690022, Russia

Доп.точки доступа:
Platunov, M. S.; Платунов, Михаил Сергеевич; Fedorova, N. A.; Федорова, Наталья А.; Pyastolova, Yu. V.; Пястолова, Юлия Валентиновна; Laptash, N. M.; Knyazev, Yu. V.; Князев, Юрий Владимирович; Tomilin, F. N.; Томилин, Феликс Николаевич; Dubrovskiy, A. A.; Дубровский, Андрей Александрович
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Understanding quantum scattering properties in terms of purely classical dynamics: Two-dimensional open chaotic billiards / J. A. Mendez-Bermudez [et al.] // Phys. Rev. E. - 2002. - Vol. 66, Is. 4. - Ст. 46207, DOI 10.1103/PhysRevE.66.046207. - Cited References: 34 . - ISSN 1539-3755

РУБ Physics, Fluids & Plasmas + Physics, Mathematical
Рубрики:
BALLISTIC-TRANSPORT
   POINCARE SECTIONS
   CAVITIES
   EIGENFUNCTIONS
   LOCALIZATION
   CHANNEL
Кл.слова (ненормированные):
Chaos theory -- Electron tunneling -- Laser applications -- Nonlinear systems -- Probability -- Waveguide components -- Chaotic motion -- Microlasers -- Quantum scattering -- Scattering probability -- Quantum theory -- article
Аннотация: We study classical and quantum scattering properties of particles in the ballistic regime in two-dimensional chaotic billiards that are models of electron- or micro-waveguides. To this end we construct the purely classical counterparts of the scattering probability (SP) matrix \S(n,m)\(2) and Husimi distributions specializing to the case of mixed chaotic motion (incomplete horseshoe). Comparison between classical and quantum quantities allows us to discover the purely classical dynamical origin of certain general as well as particular features that appear in the quantum description of the system. On the other hand, at certain values of energy the tunneling of the wave function into classically forbidden regions produces striking differences between the classical and quantum quantities. A potential application of this phenomenon in the field of microlasers is discussed briefly. We also see the manifestation of whispering gallery orbits as a self-similar structure in the transmission part of the classical SP matrix.

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Держатели документа:
Univ Autonoma Puebla, Inst Fis, Puebla 72570, Mexico
Univ Hradec Kralove, Dept Phys, Hradec Kralove, Czech Republic
Acad Sci Czech Republ, Inst Phys, Prague, Czech Republic
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Instituto de Fisica, Univ. Autonoma de Puebla, Apartado Postal J-48, Puebla 72570, Mexico
Department of Physics, University Hradec Kralove, Hradec Kralove, Czech Republic
Institute of Physics, Czech Academy of Sciences, Cukrovarnicka 10, Prague, Czech Republic
Kirensky Institute of Physics, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Mendez-Bermudez, J. A.; Luna-Acosta, G. A.; Seba, P.; Pichugin, K. N.; Пичугин, Константин Николаевич
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Ultraviolet fluorescence of coelenteramide and coelenteramide-containing fluorescent proteins. Experimental and theoretical study / R. R. Alieva [et al.] // J. Photochem. Photobiol. B Biol. - 2016. - Vol. 162. - P. 318-323, DOI 10.1016/j.jphotobiol.2016.07.004. - Cited References: 49. - This work was supported by the state budget allocated to the fundamental research at the Russian Academy of Sciences (project No 01201351504); the Russian Foundation for Basic Research, Grant No 15-43-04377-sibir; and Russian president's grant NSh-7559.2016.2. . - ISSN 1011-1344

РУБ Biochemistry & Molecular Biology + Biophysics
Рубрики:
DENSITY-FUNCTIONAL THEORY
   ELECTRON-EXCITED-STATES
   PHOTOPROTEIN OBELIN
   DISCHARGED-OBELIN
   LIGHT-EMITTERS
   BIOLUMINESCENCE
   AEQUORIN
   LUMINESCENCE
   MECHANISM
   CHEMILUMINESCENCE
Кл.слова (ненормированные):
Coelenteramide -- Fluorescent protein -- Discharged photoproteins -- Obelin -- Aequorin -- Fluorescence -- Excitation energy -- Fluorescence -- B3LYP
Аннотация: Coelenteramide-containing fluorescent proteins are products of bioluminescent reactions of marine coelenterates. They are called ‘discharged photoproteins’. Their light-induced fluorescence spectra are variable, depending considerably on external conditions. Current work studies a dependence of light-induced fluorescence spectra of discharged photoproteins obelin, aequorin, and clytin on excitation energy. It was demonstrated that photoexcitation to the upper electron-excited states (260–300 nm) of the discharged photoproteins initiates a fluorescence peak in the near UV region, in addition to the blue-green emission. To characterize the UV fluorescence, the light-induced fluorescence spectra of coelenteramide (CLM), fluorophore of the discharged photoproteins, were studied in methanol solution. Similar to photoproteins, the CLM spectra depended on photoexcitation energy; the additional peak (330 nm) in the near UV region was observed in CLM fluorescence at higher excitation energy (260–300 nm). Quantum chemical calculations by time depending method with B3LYP/cc-pVDZ showed that the conjugated pyrazine-phenolic fragment and benzene moiety of CLM molecule are responsible for the additional UV fluorescence peak. Quantum yields of CLM fluorescence in methanol were 0.028 ± 0.005 at 270–340 nm photoexcitation. A conclusion was made that the UV emission of CLM might contribute to the UV fluorescence of the discharged photoproteins. The study develops knowledge on internal energy transfer in biological structures – complexes of proteins with low-weight aromatic molecules. © 2016 Elsevier B.V.

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Держатели документа:
Institute of Biophysics SB RAS, Akademgorodok 50/50, Krasnoyarsk, Russian Federation
Institute of Physics SB RAS, Akademgorodok 50/38, Krasnoyarsk, Russian Federation
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Alieva, R. R.; Tomilin, F. N.; Томилин, Феликс Николаевич; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Kudryasheva, N. S.
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Aplesnin, S. S.
Two-particle spin-singlet excitations in coupled spin-1/2 antiferromagnetic alternating chains / S. S. Aplesnin // J. Phys.: Condens. Matter. - 2001. - Vol. 13, Is. 14. - P. 3403-3410, DOI 10.1088/0953-8984/13/14/313. - Cited References: 14 . - ISSN 0953-8984

РУБ Physics, Condensed Matter
Рубрики:
MAGNETIC-PROPERTIES
   LIGHT-SCATTERING
   CUGEO3
   S=1/2
Кл.слова (ненормированные):
Antiferromagnetic materials -- Approximation theory -- Chemical bonds -- Electron transport properties -- Monte Carlo methods -- Particles (particulate matter) -- Quantum theory -- Thermal effects -- Antiferromagnetic alternating chains -- Excitation spectrum -- Interchain exchange -- Mean-field approximation -- Quantum Monte Carlo method -- Singlet gaps -- Spin-singlet excitations -- Energy gap
Аннотация: The spectrum of the two-particle spin-singlet (DeltaS(z) = 0, +/-1) excitations of a weakly coupled antiferromagnetic spin-1/2 alternating (J(1) +/- delta) chain is calculated using a mean-field approximation for the interchain exchange (J(2)) by the quantum Monte Carlo method. The bandwidth change of these excitations, the mass gaps in the singlet-singlet excitation spectrum, the top boundaries of the bands and the velocities of these excitations are estimated as functions of the alternating bond delta. The temperatures at which the singlet gaps close are determined.

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Russian Acad Sci, LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
L V Kirenskii Institute of Physics, Siberian Br. Russian Acad. of Sci., Krasnoyarsk, 660036, Russian Federation

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Аплеснин, Сергей Степанович
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10.

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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