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1.


   
    Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature / P. V. Avramov [et al.] // J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P. 2003-2008, DOI 10.1021/jz300625t. - 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.). . - ISSN 1948-7185
РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary + Physics, Atomic, Molecular & Chemical + Boron nitride + Density functional theory + Electronic structure + Fluorine + Graphene + Orbital calculations + Quantum chemistry + Silicon carbide
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

Кл.слова (ненормированные):
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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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Ohtomo, Manabu
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
[Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan
[Sorokin, Pavel B.] Technol Inst Superhard & Novel Carbon Mat, Troitsk 142190, Moscow Region, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Fedorov, D. G.; Sorokin, P. B.; Sakai, S.; Entani, S.; Ohtomo, M.; Matsumoto, Y.; Naramoto, H.
}
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2.


   
    Contact-induced spin polarization in graphene/h-BN/Ni nanocomposites / P. V. Avramov [et al.] // J. Appl. Phys. - 2012. - Vol. 112, Is. 11. - Ст. 114303. - P. , DOI 10.1063/1.4767134. - 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. . - ISSN 0021-8979
РУБ Physics, Applied + Boron nitride + Electronic structure + Nanocomposites + Plates (structural components) + Spin polarization + Graphene
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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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Ohtomo, Manabu
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.
Kuzubov, A. A.
Eleseeva, Natalia S.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Sakai, Seiji; Ohtomo, Manabu; Entani, Shiro; Matsumoto, Yoshihiro; Naramoto, Hiroshi; Eleseeva, N. S.; Елисеева, Наталья Сергеевна
}
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3.


   
    Ab initio LC-DFT study of graphene, multilayer graphenes and graphite / P. V. Avramov [et al.] // Chem. Phys. Lett. - 2011. - Vol. 508, Is. 1-3. - P. 86-89, DOI 10.1016/j.cplett.2011.04.016. - 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. . - ISSN 0009-2614
РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
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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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
[Avramov, Pavel V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, Hiroshi
}
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4.


   
    Theoretical study of the magnetic properties of ordered vacancies in 2D hexagonal structures: Graphene, 2D-SiC, and h-BN / N. S. Eliseeva [et al.] // JETP Letters. - 2012. - Vol. 95, Is. 11. - P. 555-559, DOI 10.1134/S0021364012110045. - Cited References: 29 . - ISSN 0021-3640
РУБ Physics, Multidisciplinary
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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Публикация на русском языке Теоретическое исследование магнитных свойств упорядоченных вакансий в 2D гексагональных структурах: графен, 2D-SiC, h-BN [Текст] / Н. С. Елисеева [и др.] // Письма в Журн. эксперим. и теор. физ. : Наука, 2012. - Т. 95 Вып. 11/12. - С. 633-637

Держатели документа:
[Eliseeva, N. S.
Kuzubov, A. A.
Ovchinnikov, S. G.
Serzhantova, M. V.] Siberian Fed Univ, Krasnoyarsk 660028, Russia
[Kuzubov, A. A.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Kuzubov, A. A.
Ovchinnikov, S. G.
Tomilin, F. N.
Fedorov, A. S.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Serzhantova, M. V.] Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
[Fedorov, A. S.] Moscow State Univ Econ Stat & Informat, Krasnoyarsk Branch, Krasnoyarsk 660012, Russia

Доп.точки доступа:
Eliseeva, N. S.; Kuzubov, A. A.; Кузубов, Александр Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Serzhantova, M. V.; Tomilin, F. N.; Томилин, Феликс Николаевич; Fedorov, A. S.; Федоров, Александр Семенович
}
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5.


   
    DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures / A. S. Fedorov [et al.] // Phys. Status Solidi B. - 2012. - Vol. 249, Is. 12. - P. 2549-2552, DOI 10.1002/pssb.201200105. - 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. . - ISSN 0370-1972
РУБ Physics, Condensed Matter
Рубрики:
WALLED CARBON NANOTUBES
   INITIO MOLECULAR-DYNAMICS

   AB-INITIO

   DEFECTS

   STATE

   MONOLAYER

   POINTS

Кл.слова (ненормированные):
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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Держатели документа:
[Fedorov, A. S.
Popov, Z. I.
Fedorov, D. A.] RAS, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
[Eliseeva, N. S.
Serjantova, M. V.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Popov, Z. I.; Попов, Захар Иванович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Eliseeva, N. S.; Serjantova, M. V.; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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6.


   
    Spectrum of localized states in graphene quantum dots and wires / V. V. Zalipaev [et al.] // Phys. Lett. A. - 2013. - Vol. 377, Is. 3-4. - P. 216-221, DOI 10.1016/j.physleta.2012.11.028 . - ISSN 0375-9601
Кл.слова (ненормированные):
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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Держатели документа:
Univ Loughborough, Dept Math Sci, Loughborough LE11 3TU, Leics, England
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Univ Loughborough, Dept Phys, Loughborough LE11 3TU, Leics, England

Доп.точки доступа:
Zalipaev, V. V.; Maksimov, D. N.; Максимов, Дмитрий Николаевич; Linton, C. M.; Kusmartsev, F. V.
}
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7.


   
    Quantum-chemical calculations on the stability and mobility of vacancies in graphene / A. A. Kuzubov [et al.] // Russ. J. Phys. Chem. A. - 2012. - Vol. 86, Is. 7. - P. 1088-1090, DOI 10.1134/S0036024412070126. - Cited References: 18 . - ISSN 0036-0244
РУБ Chemistry, Physical
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TRANSITION

   POINTS

   METALS

   LAYERS

Кл.слова (ненормированные):
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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Публикация на русском языке Квантово-химический расчет стабильности и подвижности вакансий в графене [Текст] / А. М. Кузубов [и др.] // Журн. физ. химии : Наука, 2012. - Т. 86 № 7. - С. 1204-1206

Держатели документа:
[Kuzubov, A. A.
Anan'eva, Yu E.
Fedorov, A. S.
Tomilin, F. N.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Kuzubov, A. A.
Fedorov, A. S.
Tomilin, F. N.
Krasnov, P. O.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Krasnov, P. O.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Anan'eva, Y. E.; Fedorov, A. S.; Федоров, Александр Семенович; Tomilin, F. N.; Томилин, Феликс Николаевич; Krasnov, P. O.; Краснов, Павел Олегович
}
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8.


   
    The Kohn-Luttinger superconductivity in idealized doped graphene / M. Y. Kagan [et al.] // Solid State Commun. - 2014. - Vol. 188. - P. 61-66, DOI 10.1016/j.ssc.2014.03.001. - 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. . - ISSN 0038-1098. - ISSN 1879-2766
   Перевод заглавия: Сверхпроводимость Кона-Латтинжера в идиализированном допированном графене
РУБ Physics, Condensed Matter
Рубрики:
REPULSIVE INTERACTIONS
   HUBBARD-MODEL

   SUPERFLUIDITY

   INSTABILITY

   MECHANISM

   DENSITY

   SYSTEMS

Кл.слова (ненормированные):
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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Держатели документа:
PL Kapitsa Phys Problems Inst, Moscow 119334, Russia
Natl Res Univ, Higher Sch Econ, Moscow Inst Elect & Math, Moscow 109028, Russia
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia

Доп.точки доступа:
Kagan, M. Y.; Val'kov, V. V.; Вальков, Валерий Владимирович; Mitskan, V. A.; Мицкан, Виталий Александрович; Korovushkin, M. M.; Коровушкин, Максим Михайлович; 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
}
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9.


    Pichugin, K. N.
    Spin-orbit effects in carbon nanotubes - Analytical results / K. N. Pichugin, M. Pudlak, R. G. Nazmitdinov // Eur. Phys. J. B. - 2014. - Vol. 87, Is. 6. - Ст. 124, DOI 10.1140/epjb/e2014-50076-6. - Cited References: 21 . - ISSN 1434-6028. - ISSN 1434-6036
РУБ Physics, Condensed Matter
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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Держатели документа:
Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Inst Expt Phys, Kosice 04001, Slovakia
Univ Illes Balears, Dept Fis, Palma de Mallorca 07122, Spain
Joint Inst Nucl Res, Bogoliubov Lab Theoret Phys, Dubna 141980, Russia

Доп.точки доступа:
Pudlak, M.; Nazmitdinov, R. G.; Пичугин, Константин Николаевич
}
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10.


   
    The Kohn-Luttinger effect and anomalous pairing in new superconducting systems and graphene / M. Y. Kagan [et al.] // J. Exp. Theor. Phys. - 2014. - Vol. 118, Is. 6. - P. 995-1011, DOI 10.1134/S1063776114060132. - 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. . - ISSN 1063-7761. - ISSN 1090-6509
РУБ Physics, Multidisciplinary
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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Публикация на русском языке Эффект Кона-Латтинжера и аномальное спаривание в новых сверхпроводящих системах и графене [Текст] / М. Ю. Каган [и др.] // Журн. эксперим. и теор. физ. : Наука, 2014. - Т. 118 Вып. 6. - С. 1127-1146

Держатели документа:
Russian Acad Sci, Kapitza Inst Phys Problems, Moscow 119334, Russia
Natl Res Univ, Higher Sch Econ, Moscow State Inst Elect & Math, Moscow 109028, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
Reshetnev Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia

Доп.точки доступа:
Kagan, M. Y.; Val'kov, V. V.; Вальков, Валерий Владимирович; Mitskan, V. A.; Мицкан, Виталий Александрович; Korovushkin, M. M.; Коровушкин, Максим Михайлович; 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
}
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