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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Fedorov D. G., Sorokin P. B., Sakai S., Entani S., Ohtomo M., Matsumoto Y., Naramoto H.
Заглавие : Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature
Место публикации : J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P.2003-2008. - ISSN 1948-7185, DOI 10.1021/jz300625t
Примечания : Cited References: 42. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and the Molecular Spintronics Group for hospitality and fruitful collaboration. D.G.F. thanks Prof. Kazuo Kitaura for many fruitful discussions and the Next Generation SuperComputing Project, Nanoscience Program and Strategic Programs for Innovative Research (MEXT, Japan) for financial support. This work was partially supported by Russian Ministry of Education and Science (Contract No. 16.552.11.7014) (P.B.S.).
Предметные рубрики: MOLECULAR-ORBITAL METHOD
WALLED CARBON NANOTUBES
GRAPHENE NANORIBBONS
ELECTRONIC-STRUCTURE
OPTICAL-TRANSITIONS
SOLIDS
BOND
Aromatic rings
Conical surfaces
Finite length
Fragment molecular orbital methods
Graphene nanoribbons
Intrinsic curvature
Nanoribbons
Out-of-plane
Structural stress
Ключевые слова (''Своб.индексиров.''): zigzag nanoribbons--hexagonal atomic lattices--fluorine-terminated graphene
Аннотация: The atomic and electronic structure of narrow zigzag nanoribbons with finite length, consisting of graphene terminated by fluorine on one side, hexagonal (h) h-BN, and h-SiC were studied with density functional theory. It is found that the asymmetry of nanoribbon edges causes a uniform curvature of the ribbons due to structural stress in the aromatic ring plane. Narrow graphene nanoribbons terminated with fluorine on one side demonstrate a considerable out-of-plane bend, suggesting that the nanoribbon is a fraction of a conical surface. It is shown that the intrinsic curvature of the narrow nanoribbons destroys the periodicity and results in a systematic cancellation of the dipole moment. The in- and out- of-plane curvature of thin arcs allows their closure in nanorings or cone fragments of giant diameter. Using the fragment molecular orbital method, we optimized the structure of a planar giant arc and a closed ring of h-BN with a diameter of 105 nm.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai, Seiji, Ohtomo, Manabu, Entani, Shiro, Matsumoto, Yoshihiro, Naramoto, Hiroshi, Eleseeva N. S.
Заглавие : Contact-induced spin polarization in graphene/h-BN/Ni nanocomposites
Место публикации : J. Appl. Phys.: American Institute of Physics, 2012. - Vol. 112, Is. 11. - Ст.114303. - P. - ISSN 0021-8979, DOI 10.1063/1.4767134
Примечания : Cited References: 47. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. The authors are grateful to the ICS SB RAS and SFU CC (Krasnoyarsk), ISC RAS and MSU CRC, (SKIF MSU "Chebyshev", Moscow) for computer resources. This work was partially supported by the RFBR grant 12-02-31417.
Предметные рубрики: HEXAGONAL BORON-NITRIDE
TRILAYER GRAPHENE
NI(111) SURFACE
GRAPHITE
APPROXIMATION
SPINTRONICS
DIFFRACTION
SIMULATION
SUBSTRATE
CARBON
Аннотация: Atomic and electronic structure of graphene/Ni(111), h-BN/Ni(111) and graphene/h-BN/Ni(111) nanocomposites with different numbers of graphene and h-BN layers and in different mutual arrangements of graphene/Ni and h-BN/Ni at the interfaces was studied using LDA/PBC/PW technique. Using the same technique corresponding graphene, h-BN and graphene/h-BN structures without the Ni plate were calculated for the sake of comparison. It was suggested that C-top:C-fcc and N-top:B-fcc configurations are energetically favorable for the graphene/Ni and h-BN/Ni interfaces, respectively. The Ni plate was found to induce a significant degree of spin polarization in graphene and h-BN through exchange interactions of the electronic states located on different fragments. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767134]
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sakai S., Entani S., Matsumoto Y., Naramoto, Hiroshi
Заглавие : Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
Место публикации : Chem. Phys. Lett.: Elsevier Science BV, 2011. - Vol. 508, Is. 1-3. - P.86-89. - ISSN 0009-2614, DOI 10.1016/j.cplett.2011.04.016
Примечания : Cited References: 32. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration.
Предметные рубрики: DENSITY
NANORIBBONS
PERFORMANCE
FUNCTIONALS
FULLERENE
COBALT
FILMS
Аннотация: Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Eliseeva N. S., Kuzubov A. A., Ovchinnikov S. G., Serzhantova M. V., Tomilin F. N., Fedorov A. S.
Заглавие : Theoretical study of the magnetic properties of ordered vacancies in 2D hexagonal structures: Graphene, 2D-SiC, and h-BN
Место публикации : JETP Letters. - 2012. - Vol. 95, Is. 11. - P.555-559. - ISSN 0021-3640, DOI 10.1134/S0021364012110045
Примечания : Cited References: 29
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
METALS
TRANSITION
DEFECTS
STATE
Аннотация: The magnetic properties of vacancies in 2D hexagonal structures-graphene and 2D-SiC and h-BN monolayers-have been studied. It has been found that a local magnetic moment exists in all listed systems in the presence of vacancies. However, in 2D hexagonal silicon carbide, the local magnetic moment appears only in the presence of silicon vacancy. In addition, the effect of the distance between vacancies in a monolayer on transitions between the ferromagnetic and antiferromagnetic states has been revealed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Popov Z. I., Fedorov D. A., Eliseeva N. S., Serjantova M. V., Kuzubov A. A.
Заглавие : DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures
Место публикации : Phys. Status Solidi B. - 2012. - Vol. 249, Is. 12. - P.2549-2552. - ISSN 0370-1972, DOI 10.1002/pssb.201200105
Примечания : Cited References: 32. - The work was supported by The Ministry of education and science of Russia, project 14.B37.21.0163. The authors express their gratitude to the Joint Supercomputer Center, Russian Academy of Sciences, Moscow and the supercomputer center of the Moscow State University (SKIF-MGU) for the possibility of using their computer clusters to perform all calculations.
Предметные рубрики: WALLED CARBON NANOTUBES
INITIO MOLECULAR-DYNAMICS
AB-INITIO
DEFECTS
STATE
MONOLAYER
POINTS
Ключевые слова (''Своб.индексиров.''): boron nitride--carbon silicide--elastic properties--graphene--magnetic properties--vacancies
Аннотация: Influence of ordered monovacancies on elastic properties of graphene is theoretically investigated by density functional theory (DFT) calculations. Inverse linear dependence of the graphene Young's modulus on the concentration of vacancies has been revealed and migration rate of the vacancies has been calculated as a function of applied strain. It is shown that the migration rate can be controlled by applying various strains or temperatures. The influence of ordered monovacancies on magnetic properties of graphene as well as graphene-like hexagonal carbon silicide (2D-SiC) and the boron nitride (h-BN) structures is investigated. It is established that the presence of vacancies in all systems yields the appearance of local magnetic moment. However, in 2D-SiC structure the magnetic moment occurs only in the case of a Si vacancy. Influence of the distance between vacancies on the ferromagnetic or anti-ferromagnetic ordering for all structures is established. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zalipaev V. V., Maksimov D. N., Linton C. M., Kusmartsev F. V.
Заглавие : Spectrum of localized states in graphene quantum dots and wires
Место публикации : Phys. Lett. A. - 2013. - Vol. 377, Is. 3-4. - P.216-221. - ISSN 0375-9601, DOI 10.1016/j.physleta.2012.11.028
Ключевые слова (''Своб.индексиров.''): generalized bohr-sommerfeld quantization condition--graphene--high-energy eigenstates--semiclassical approximation--tunneling
Аннотация: We developed semiclassical method and show that any smooth potential in graphene describing elongated a quantum dot or wire may behave as a barrier or as a trapping well or as a double barrier potential, Fabry-Perot structure, for 1D Schrodinger equation. The energy spectrum of quantum wires has been found and compared with numerical simulations. We found that there are two types of localized states, stable and metastable, having finite life time. These life times are calculated, as is the form of the localized wave functions which are exponentially decaying away from the wire in the perpendicular direction. В© 2012 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Anan'eva Y. E., Fedorov A. S., Tomilin F. N., Krasnov P. O.
Заглавие : Quantum-chemical calculations on the stability and mobility of vacancies in graphene
Место публикации : Russ. J. Phys. Chem. A: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 86, Is. 7. - P.1088-1090. - ISSN 0036-0244, DOI 10.1134/S0036024412070126
Примечания : Cited References: 18
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TRANSITION
POINTS
METALS
LAYERS
Ключевые слова (''Своб.индексиров.''): graphene--defects--quantum-chemical simulation--deformations
Аннотация: Thermodynamic stabilities of mono- and bivacancies in graphene for deformed and nondeformed lattices are estimated by means of quantum-chemical calculations. Monovacancy hopping constants are evaluated in dependence on the applied uniaxial deformations.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kagan M. Y., Val'kov V. V., Mitskan V. A., Korovushkin M. M.
Заглавие : The Kohn-Luttinger superconductivity in idealized doped graphene
Коллективы : Program of the Division of Physical Sciences of the Russian Academy of Sciences [11.3.1]; Russian Foundation for Basic Research [14-02-00058, 14-02-31237]; Council of the President of the Russian Federation [MK-526.2013.2]; Dynasty Foundation
Место публикации : Solid State Commun.: PERGAMON-ELSEVIER SCIENCE LTD, 2014. - Vol. 188. - P.61-66. - ISSN 0038-1098, DOI 10.1016/j.ssc.2014.03.001. - ISSN 1879-2766
Примечания : Cited References: 31. - This work was supported by the Program of the Division of Physical Sciences of the Russian Academy of Sciences (Project 11.3.1), and the Russian Foundation for Basic Research (Projects 14-02-00058 and 14-02-31237). One of the authors (M.M.K.) acknowledges the support of the Council of the President of the Russian Federation (Project MK-526.2013.2), and the Dynasty Foundation.
Предметные рубрики: REPULSIVE INTERACTIONS
HUBBARD-MODEL
SUPERFLUIDITY
INSTABILITY
MECHANISM
DENSITY
SYSTEMS
Ключевые слова (''Своб.индексиров.''): graphene--superconductivity
Аннотация: Idealized graphene monolayer is considered neglecting the van der Waals potential of the substrate and the role of the nonmagnetic impurities. The effect of the long-range Coulomb repulsion in an ensemble of Dirac fermions on the formation of the superconducting pairing in a monolayer is studied in the framework of the Kohn-Luttinger mechanism. The electronic structure of graphene is described in the strong coupling Wannier representation on the hexagonal lattice. We use the Shubin-Vonsowsky model which takes into account the intra- and intersite Coulomb repulsions of electrons. The Cooper instability is established by solving the Bethe-Salpeter integral equation, in which the role of the effective interaction is played by the renormalized scattering amplitude. The renormalized amplitude contains the Kohn-Luttinger polarization contributions up to and including the second-order terms in the Coulomb repulsion. We construct the superconductive phase diagram for the idealized graphene monolayer and show that the Kohn-Luttinger renormalizations and the intersite Coulomb repulsion significantly affect the interplay between the superconducting phases with f-, d+id-, and p+ip-wave symmetries of the order parameter. (C) 2014 Elsevier Ltd. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pichugin K. N., Pudlak M., Nazmitdinov R. G.
Заглавие : Spin-orbit effects in carbon nanotubes - Analytical results
Место публикации : Eur. Phys. J. B: Springer, 2014. - Vol. 87, Is. 6. - Ст.124. - ISSN 1434-6028, DOI 10.1140/epjb/e2014-50076-6. - ISSN 1434-6036
Примечания : Cited References: 21
Предметные рубрики: ELECTRONS
TRANSPORT
GRAPHENE
Аннотация: Energy spectra and transport properties of armchair nanotubes with curvature induced spin-orbit interaction are investigated thoroughly. The spin-orbit interaction consists of two terms: the first one preserves the spin symmetry in rotating frame, while the second one breaks it. It is found that the both terms are equally important: (i) at scattering on the potential step which mimics a long-range potential in the nanotubes; (ii) at transport via nanotube quantum dots. It is shown that an armchair nanotube with the first spin-orbit term works as an ideal spin-filter, while the second term produces a parasitic inductance.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kagan M. Y., Val'kov V. V., Mitskan V. A., Korovushkin M. M.
Заглавие : The Kohn-Luttinger effect and anomalous pairing in new superconducting systems and graphene
Коллективы : Physics Department of the Russian Academy of Sciences [P.3.1]; Russian Foundation for Basic Research [14-02-00058, 14-02-31237]; Russian Federation [MK-526.2013.2]; Dynasty Foundation
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2014. - Vol. 118, Is. 6. - P.995-1011. - ISSN 1063-7761, DOI 10.1134/S1063776114060132. - ISSN 1090-6509
Примечания : Cited References: 114. - This study was supported by the Program of the Physics Department of the Russian Academy of Sciences (project no. P.3.1) and the Russian Foundation for Basic Research (project nos. 14-02-00058 and 14-02-31237). The work of two coauthors (M. M. K. and V.A.M) was supported financially by grant no. MK-526.2013.2 of the President of the Russian Federation and the Dynasty Foundation.
Предметные рубрики: P-WAVE SUPERCONDUCTIVITY
EXTENDED HUBBARD-MODEL
NARROW ENERGY-BANDS
2D KONDO-LATTICE
FERMI GAS
REPULSIVE INTERACTIONS
ELECTRON CORRELATIONS
COOPER INSTABILITY
PHASE-DIAGRAM
SPECTRUM
Аннотация: We present a review of theoretical investigations into the Kohn-Luttinger nonphonon superconductivity mechanism in various 3D and 2D repulsive electron systems described by the Fermi-gas, Hubbard, and Shubin-Vonsovsky models. Phase diagrams of the superconducting state are considered, including regions of anomalous s-, p-, and d-wave pairing. The possibility of a strong increase in the superconducting transition temperature T c even for a low electron density is demonstrated by analyzing the spin-polarized case or the two-band situation. The Kohn-Luttinger theory explains or predicts superconductivity in various materials such as heterostructures and semimetals, superlattices and dichalcogenides, high-T c superconductors and heavy-fermion systems, layered organic superconductors, and ultracold Fermi gases in magnetic traps. This theory also describes the anomalous electron transport and peculiar polaron effects in the normal state of these systems. The theory can be useful for explaining the origin of superconductivity and orbital currents (chiral anomaly) in systems with the Dirac spectrum of electrons, including superfluid 3He-A, doped graphene, and topological superconductors.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai S., Ohtomo M., Entani S., Matsumoto Y., Eleseeva N. S., Pomogaev V. A., Naramoto H.
Заглавие : Atomic structure and physical properties of fused porphyrin nanoclusters
Коллективы : JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
Место публикации : J. Porphyr. Phthalocyanines: World Scientific Publishing, 2014. - Vol. 18, Is. 7. - P.552-568. - ISSN 1088-4246, DOI 10.1142/S1088424614500291. - ISSN 1099-1409
Примечания : Cited References: 66. - This work was supported by JAEA Research fellowship (P. V. A.). P. V. A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions.
Предметные рубрики: AUGMENTED-WAVE METHOD
HOLONOMIC QUANTUM COMPUTATION
INITIO MOLECULAR-DYNAMICS
VAPOR ABSORPTION SPECTRA
BORON-NITRIDE NANOTUBES
ELECTRONIC-STRUCTURE
REDOX REACTIONS
EXCITED-STATES
SPIN-STATES
GRAPHENE
Ключевые слова (''Своб.индексиров.''): nanoclusters--fused porphyrins--electronic structure--mechanical properties
Аннотация: The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.
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12.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Kagan M. Y., Val'kov V. V., Mitskan V. A., Korovushkin M. M.
Заглавие : The Kohn-Luttinger superconductivity in idealized doped graphene
Коллективы : "Physics of magnetism", European conference
Место публикации : The Eur. conf. "Physics of magnetism 2014" (PM’14): Abstracts. - Poznań, 2014. - Ст.P-1-09. - ISBN 83-922407-9-0
Примечания : This work was supported by the RFBR (projects 14-02-00058 and 14-02-31237) and the Grant of President of Russia (project MK-526.2013.2)
Ключевые слова (''Своб.индексиров.''): graphene--superconductivity
Аннотация: The effect of the long-range Coulomb repulsion in an ensemble of Dirac fermions on the formation of the superconducting pairing in an idealized graphene monolayer is studied in the framework of the Kohn-Luttinger mechanism neglecting the van der Waals potential of a substrate and the role of the nonmagnetic impurities. The superconductive phase diagram of the system is constructed and it is shown that the Kohn-Luttinger renormalizations up to and including the second-order terms in the Coulomb interaction and the intersite Coulomb repulsion significantly affect the inter- play between the superconducting phases with f-, d+id-, and p+ip-wave symmetriesof the order parameter.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kagan M. Y., Mitskan V. A., Korovushkin M. M.
Заглавие : Kohn-Luttinger superconductivity in monolayer and bilayer semimetals with the Dirac spectrum
Коллективы : RAS Division of Physical Sciences [II.3.1], Russian Foundation for BasicResearch [14-02-00058, 14-02-31237], Russian Federation [MK-526.2013.2], "Dynasty" foundation
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2014. - Vol. 119, Is. 6. - P.1140-1149. - ISSN 1063, DOI 10.1134/S1063776114120048. - ISSN 10906509(eISSN)
Примечания : Cited References:70. - This work was performed under the Program of the RAS Division ofPhysical Sciences (project no. II.3.1) and was supported financially bythe Russian Foundation for Basic Research (project nos. 14-02-00058 and14-02-31237) and by the President of the Russian Federation (grant no.MK-526.2013.2). One of the authors (M.M.K.) thanks the "Dynasty"foundation for financial support.
Предметные рубрики: FERMI-SURFACE
REPULSIVE INTERACTIONS
DOPED GRAPHENE
HUBBARD-MODEL
Аннотация: The effect of Coulomb interaction in an ensemble of Dirac fermions on the formation of superconducting pairing in monolayer and bilayer doped graphene is studied using the Kohn-Luttinger mechanism disregarding the Van der Waals potential of the substrate and impurities. The electronic structure of graphene is described using the Shubin-Vonsovsky model taking into account the intratomic, interatomic, and interlayer (in the case of bilayer graphene) Coulomb interactions between electrons. The Cooper instability is determined by solving the Bethe-Saltpeter integral equation. The renormalized scattering amplitude is obtained with allowance for the Kohn-Luttinger polarization contributions up to the second order of perturbation theory in the Coulomb interaction. It plays the role of effective interaction in the Bethe-Salpeter integral equation. It is shown that the allowance for the Kohn-Luttinger renormalizations as well as intersite Coulomb interaction noticeably affects the competition between the superconducting phases with the f-wave and d + id-wave symmetries of the order parameter. It is demonstrated that the superconducting transition temperature for an idealized graphene bilayer with significant interlayer Coulomb interaction between electrons is noticeably higher than in the monolayer case.
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kagan M. Y., Mitskan V. A., Korovushkin M. M.
Заглавие : Phase diagram of the Kohn-Luttinger superconducting state for bilayer graphene
Место публикации : Eur. Phys. J. B: Springer, 2015. - Vol. 88, Is. 6. - Ст.157. - ISSN 1434, DOI 10.1140/epjb/e2015-60198-x. - ISSN 14346036(eISSN)
Примечания : Cited References:60. - The authors are grateful to V.V. Val'kov for valuable remarks. This work is supported by the Russian Foundation for Basic Research (Projects Nos. 14-02-00058 and 14-02-31237). One of the authors (M.Yu.K.) gratefully acknowledges support from the Basic Research Program of the National Research University Higher School of Economics. Another one (M.M.K.) thanks the scholarship SP-1361.2015.1 of the President of the Russian Federation and the Dynasty foundation.
Предметные рубрики: REPULSIVE INTERACTIONS
DOPED GRAPHENE
HUBBARD-MODEL
FERMI-SURFACE
Аннотация: The effect of Coulomb interaction between Dirac fermions on the formation of the Kohn-Luttinger superconducting state in bilayer doped graphene is studied disregarding of the effect of the van der Waals potential of the substrate and impurities. The phase diagram determining the boundaries of superconductive domains with different types of symmetry of the order parameter is built using the extended Hubbard model in the Born weak-coupling approximation with allowance for the intratomic, interatomic, and interlayer Coulomb interactions between electrons. It is shown that the Kohn-Luttinger polarization contributions up to the second order of perturbation theory in the Coulomb interaction inclusively and an account for the long-range intraplane Coulomb interactions significantly affect the competition between the superconducting phases with the f-, p + ip-, and d + id-wave symmetries of the order parameter. It is demonstrated that the account for the interlayer Coulomb interaction enhances the critical temperature of the transition to the superconducting phase.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai S., Entani S., Naramoto H., Eliseeva N. S.
Заглавие : Spin states of 2D nanocomposites of Ni and V nanoclusters on hexagonal h-BN, BC3 and graphene
Коллективы : Russian Scientific Foundation [14-13-00139]
Место публикации : J. Mater. Sci. Technol. - 2015. - Vol. 31, Is. 10. - P.979-985. - ISSN 1005-0302, DOI 10.1016/j.jmst.2015.08.008
Примечания : Cited References:21. - The work of Russian team was supported by Russian Scientific Foundation (Grant No. 14-13-00139). P.V.A. acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration.
Предметные рубрики: BORON-NITRIDE
FILMS
Ключевые слова (''Своб.индексиров.''): electronic structure--metal nanostructure--nanocomposites--graphene--h-bn--bc3--spin states
Аннотация: Atomic and electronic structures of adsorbed nickel and vanadium atoms and nanoclusters (Ni-n and V-n, n = 1-10) on hexagonal h-BN and BC3 lattices were studied using DFT PBE/PBC/PW (Perdew-Burke-Ernzerhof potential of density functional theory/periodic boundary conditions/plane wave basis set) technique. For the sake of comparison the structure and properties of the same nanoclusters deposited on pristine graphene were calculated as well. It was found that for all types of supports an increase of n from 1 to 10 leaded to decrease of coordination types from eta(6) to eta(2) and eta(1). The h-BN- and BC3-based nanocomposites were characterized by high (up to 18 mu for Ni10/BC3) magnetic moments of the nanoclusters and featured by positive binding energies. The graphene-based nanocomposites revealed energetic stability and, in general, lower magnetic moments per unit cell. The direct potential energy barriers for migration of Ni eta(2)/eta(2) and eta(6)/eta(6) types of dimers on graphene were low (10.9-28.9 kJ/mol) with high reverse barriers for eta(6)/eta(6) dimers, which favored dynamically equilibrated Ni clusterization on graphene. Copyright (C) 2015, The editorial office of Journal of Materials Science & Technology. Published by Elsevier Limited. All rights reserved.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Popov Z. I., Kuzubov A. A., Visotin M. A.
Заглавие : Prediction and theoretical investigation of new 2D and 3D periodical structures, having graphene-like bandstructures
Место публикации : Phys. Status Solidi B. - 2015. - Vol. 252, Is. 11. - P.2407-2411. - ISSN 0370-1972, DOI 10.1002/pssb.201552226
Примечания : Cited References: 27. - This work was supported by the Ministry of Education and Science of Russia (Russian-Japanese joined project, Agreement No. 14.613.21.0010, ID RFMEFI61314 x 0010). The authors are grateful to the Joint Supercomputer Center of Russian Academy of Sciences, Moscow and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for the opportunity of using their computer clusters to perform the calculations
Предметные рубрики: BRILLOUIN-ZONE INTEGRATIONS
INITIO MOLECULAR-DYNAMICS
AUGMENTED-WAVE METHOD
DIRAC FERMIONS
ELECTRON-GAS
TRANSITION
POINTS
Ключевые слова (''Своб.индексиров.''): dft calculations--dirac cones--graphene--nanoparticles
Аннотация: A new family of planar nanostructures having graphene-like electronic band structure is theoretically investigated by density functional theory (DFT). Based on general perturbation theory and a tight-binding model, it was shown that graphene-like planar structures, consisting of identical nanoparticles with relatively weak contacts between them, should have an electronic band structure with Dirac cones. Two such structures, consisting of 71- or 114-silicon atom nanoparticles, were investigated by DFT using VASP software package. The band-structure calculations show the presence of Dirac cones with electron group velocity equal to 1.05 × 105 and 0.53 × 105 m/s, respectively. By generalizing the theory, a new family of 3D structures having intersecting areas with linear dispersion in the band structures was derived. As an example, the band structure of identical 25-atom silicon nanoclusters arranged in a simple cubic lattice was calculated. It was shown that the band structure has features similar to the Dirac cones.
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17.

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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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kagan M. Y., Mitskan V. A., Korovushkin M. M.
Заглавие : Anomalous superconductivity and superfluidity in repulsive fermion systems
Место публикации : Phys. Usp.: Turpion, 2015. - Vol. 58, Is. 8. - P.733-761. - ISSN 10637869 (ISSN), DOI 10.3367/UFNe.0185.201508a.0785
Примечания : Cited References: 369. - We are grateful to M A Baranov, A V Chubukov, D V Efremov, M V Feigel'man, V V Kabanov, K I Kugel', M S Marienko, N M Plakida, N V Prokorev, A Ya Tzalenchuk, and V V Val'kov for the fruitful discussions and constant attention to our work. The work was supported by the Russian Foundation for Basic Research (project nos. 14-02-00058 and 14-02-31237). M Yu K thanks the Program of Basic Research of the National Research University Higher School of Economics for support. The work of MM K was supported by grant of the President of the Russian Federation (SP-1361.2015.1) and the Dinasty Foundation
Предметные рубрики: HEXAGONAL BORON-NITRIDE
SCANNING-TUNNELING-MICROSCOPY
2-DIMENSIONAL HUBBARD-MODEL
HIGH-TC SUPERCONDUCTIVITY
ELECTRON-ENERGY SPECTRUM
P-WAVE SUPERCONDUCTIVITY
DOUBLE-LAYER GRAPHENE
2D KONDO-LATTICE
GROUND-STATE
TRANSITION-TEMPERATURE
Ключевые слова (''Своб.индексиров.''): anomalous superconductivity--kohn-luttinger mechanism--superfluidity--repulsive fermi gas--hubbard and t-jmodel--shubin vonsovsky model--graphene monolayer--graphene bilayer
Аннотация: We discuss the mechanisms of unconventional superconductivity and superfluidity in 3D and 2D fermionic systems with purely repulsive interaction at low densities. We construct phase diagrams of these systems and find the areas of the superconducting state in free space, as well as on the lattice in the framework of the Fermi-gas model with hard-core repulsion, the Hubbard model, the Shubin-Vonsovsky model, and the t-J model. We demonstrate that the critical superconducting temperature can be greatly increased in the spin-polarized case or in a two-band situation already at low densities. The proposed theory is based on the Kohn-Luttinger mechanism or its generalizations and explains or predicts anomalous p-, d-, and f-wave pairing in various materials, such as high-temperature superconductors, the idealized monolayer and bilayer of doped graphene, heavy-fermion systems, layered organic superconductors, superfluid 3He, spin-polarized 3He mixtures in 4He, ultracold quantum gases in magnetic traps, and optical lattices.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chernov A. I., Fedotov P. V., Krylov A. S., Vtyurin A. N., Obraztsova E. D.
Заглавие : Heat-induced transformations in coronene - Single-walled carbon nanotube systems
Коллективы : International Workshop on Nanocarbon Photonics and Optoelectronics (4th; 28 July - 1 August, 2014; Polvijärvi, North Karelia, Finland)
Место публикации : J. Nanophoton.: SPIE-Int. Soc. Optical Engineering, 2016. - Vol. 10, Is. 1: Special Section on Nanocarbon Photonics and Optoelectronics. - Ст.012504. - ISSN 19342608 (ISSN), DOI 10.1117/1.JNP.10.012504
Примечания : Cited References: 14
Предметные рубрики: Graphene nanoribbons
Encapsulation
Reactor
Ключевые слова (''Своб.индексиров.''): graphene nanoribbons--coronene molecules--coronene stacks--columns--single-walled carbon nanotubes--nanoreactor
Аннотация: Coronene molecules are used as filler for single-walled carbon nanotubes. Variation of the synthesis temperature regimes leads to formation of different types of carbon nanostructures inside the nanotubes. Accurate determination of the structures by optical spectroscopy methods remains an important issue in composite materials. Clear distinction between adsorbed organic molecules on the surface of the tubes and filled structures may be accessed by Raman and photoluminescence spectroscopies. We perform additional heat treatment after the initial synthesis procedure and show the evolution of the optical spectral features corresponding to the filled structures and adsorbed materials on the surface of single-walled carbon nanotubes. © 2015 Society of Photo-Optical Instrumentation Engineers (SPIE).
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pudlak M., Pichugin K. N., Nazmitdinov R. G.
Заглавие : Cooperative phenomenon in a rippled graphene: Chiral spin guide
Коллективы : Russian Foundation for Basic Research [14-02-00723]; Vedecka Grantova Agentura MSVVaS SR a SAV [2/0037/13]
Место публикации : Phys. Rev. B: American Physical Society, 2015. - Vol. 92, Is. 20. - Ст.205432. - ISSN 1098-0121, DOI 10.1103/PhysRevB.92.205432. - ISSN 1550-235X(eISSN)
Примечания : Cited References:24. - M.P. and K.N.P. are grateful for the warm hospitality and creative atmosphere at UIB and JINR. This work was supported in part by Russian Foundation for Basic Research Grant No. 14-02-00723 and Vedecka Grantova Agentura MSVVaS SR a SAV (2/0037/13).
Предметные рубрики: CARBON NANOTUBES
Аннотация: We analyze spin scattering in ballistic transport of electrons through a ripple at a normal incidence of an electron flow. The model of a ripple consists of a curved graphene surface in the form of an arc of a circle connected from the left-hand and right-hand sides to two flat graphene sheets. At certain conditions the curvature-induced spin-orbit coupling creates a transparent window for incoming electrons with one spin polarization simultaneously with a backscattering of those with opposite polarization. This window is equally likely transparent for electrons with spin up and spin down that move in opposite directions. The spin-filtering effect that is small in one ripple becomes prominent with the increase of N consequently connected ripples that create a graphene sheet of the sinusoidal type. We present the analytical expressions for spin-up and spin-down transmission probabilities as a function of N connected ripples.
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