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   В36
   А 21

    Аврамов, Павел Вениаминович.
    Связь особенностей электронной структуры высокотемпературных сверхпроводников с формой их рентгеновских и электронных спектров [Рукопись] : дис. на соиск. уч. степени канд. физ.-мат. наук : 01.04.07 / П. В. Аврамов ; науч рук. С. Г. Овчинников ; Ин-т физики им. Л.В. Киренского СО РАН. - Красноярск, 1998. - 126 с. - Библиогр.: с. 115-126. -

ГРНТИ

29.19.29

ББК В368.373.6я031 + В344.1-141я031

Держатели документа:
Библиотека Института физики им. Л. В. Киренского СО РАН
Доп.точки доступа:
Овчинников, Сергей Геннадьевич \науч. рук.\; Ovchinnikov, S. G.; Avramov, P. V.; Российская академия наук; Сибирское отделение РАН; Институт физики им. Л.В. Киренского Сибирского отделения РАН
Экземпляры всего: 1
ДС (1)
Свободны: ДС (1)}
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   Г5
   В 18

    Варганов, Сергей Александрович.
    Численное моделирование электронной и атомной структуры фуллеренов С[[d]]60[[/d]] , С[[d]]36[[/d]] и металлофуллеренов [Рукопись] : дис. на соиск. уч. степени канд. физ.-мат. наук : 01.04.07 / С. А. Варганов ; науч. рук.: С. Г. Овчинников, П. В. Аврамов ; Рос. акад. наук, Сиб. отд-ние, Ин-т физики им. Л.В. Киренского. - Красноярск, 2003. - 93 с. - Библиогр.: с. 86-95. -

ГРНТИ

31.15.15

ББК Г514я031 + Л25.2я031

Держатели документа:
Библиотека Института физики им. Л. В. Киренского СО РАН
Доп.точки доступа:
Овчинников, Сергей Геннадьевич \науч. рук.\; Ovchinnikov, S. G.; Аврамов, Павел Вениаминович \науч. рук.\; Avramov, P. V.; Varganov S.A.; Российская академия наук; Сибирское отделение РАН; Институт физики им. Л.В. Киренского Сибирского отделения РАН
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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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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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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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High-capacity electrode material BC3 for lithium batteries proposed by ab initio simulations / A. A. Kuzubov [et al.] // Phys. Rev. B. - 2012. - Vol. 85, Is. 19. - Ст. 195415, DOI 10.1103/PhysRevB.85.195415. - Cited References: 22. - We thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Russia), the Joint Supercomputer Center of the Russian Academy of Sciences, the supercomputer center of the Institute of Space and Information Technologies of the Siberian Federal University, and the supercomputer center of the Moscow State University (SKIF-MGU) for providing an opportunity to use their computers for performing all calculations. The work was supported by Russian Foundation for Basic Research Grant No. 12-02-00640-a and federal program Grant No. 1.3.2, "Scientific and pedagogical specialists in innovation Russia 2009-2013." . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
TRANSITION
   GRAPHITE
   POINTS
   CARBON
Аннотация: The absorption energy and diffusion rates of lithium atoms inside graphitelike boron carbide (BC3) crystal are investigated by the ab initio pseudopotential density-functionalmethod using generalized gradient approximation. It is shown that lithium may effectively intercalate this structure with the maximum lithium concentration corresponding to Li2BC3 stoichiometry, which is threefold in comparison to lithium in graphite. The potential barrier values for lithium diffusion both at low and maximum concentration are about 0.19 eV, so lithium atoms inside the BC3 structure can move easily. These findings suggest that boron carbide looks like a good candidate as an anode material in lithium ion batteries.

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Держатели документа:
[Kuzubov, Alexander A.
Eliseeva, Natalya S.
Tomilin, Felix N.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Fedorov, Aleksandr S.
Eliseeva, Natalya S.
Tomilin, Felix N.
Avramov, Pavel V.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Avramov, Pavel V.] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович; Eliseeva, N. S.; Елисеева, Наталья Сергеевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Avramov, P. V.; Аврамов, Павел Вениаминович; Fedorov, D. G.
}
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Contact-induced spin polarization of monolayer hexagonal boron nitride on Ni(111) / M. Ohtomo [et al.] // Appl. Phys. Lett. - 2014. - Vol. 104, Is. 5. - Ст. 51604, DOI 10.1063/1.4863324. - Cited References: 20. - This study was supported by the Grant-in-Aid for Scientific Research (Grant Nos. 23860067 and 24760033) from the Japan Society for the Promotion of Science. . - ISSN 0003-6951. - ISSN 1077-3118

РУБ Physics, Applied
Рубрики:
METASTABLE DEEXCITATION SPECTROSCOPY
   METAL-SURFACES
   FILMS
   TRANSITION
Аннотация: Hexagonal boron nitride (h-BN) is a promising barrier material for graphene spintronics. In this Letter, spin-polarized metastable de-excitation spectroscopy (SPMDS) is employed to study the spin-dependent electronic structure of monolayer h-BN/Ni(111). The extreme surface sensitivity of SPMDS enables us to elucidate a partial filling of the in-gap states of h-BN without any superposition of Ni 3d signals. The in-gap states are shown to have a considerable spin polarization parallel to the majority spin of Ni. The positive spin polarization is attributed to the pi-d hybridization and the effective spin transfer to the nitrogen atoms at the h-BN/Ni(111) interface. (C) 2014 AIP Publishing LLC.

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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan
Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Ohtomo, M.; Yamauchi, Y.; Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Елисеева, Наталья Сергеевна; Avramov, P. V.; Аврамов, Павел Вениаминович; Entani, S.; Matsumoto, Y.; Naramoto, H.; Sakai, S.
}
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Contact-induced spin polarization in BNNT(CNT)/TM (TM=Co, Ni) nanocomposites / A. A. Kuzubov [et al.] // J. Appl. Phys. - 2014. - Vol. 116, Is. 8. - Ст. 084309, DOI 10.1063/1.4894157. - Cited References: 21. - This work was supported by the Russian Scientific Fund, Project No. 14-13-00139. The authors would like to thank Institute of Computational Modelling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; the HPC Research Department and Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and Laboratory of Parallel Information Technologies 21 of Research Computing Center of Moscow State University (the SKIF MSU "Chebyshev" system) for providing the access to their supercomputers. . - ISSN 0021-8979. - ISSN 1089-7550

РУБ Physics, Applied
Рубрики:
TOTAL-ENERGY CALCULATIONS
   HEXAGONAL BORON-NITRIDE
   WAVE BASIS-SET
   AB-INITIO
   PSEUDOPOTENTIALS
   DISPERSION
   NANOTUBE
   NI(111)
Аннотация: The interaction between carbon and BN nanotubes (NT) and transition metal Co and Ni supports was studied using electronic structure calculations. Several configurations of interfaces were considered, and the most stable ones were used for electronic structure analysis. All NT/Co interfaces were found to be more energetically favorable than NT/Ni, and conductive carbon nanotubes demonstrate slightly stronger bonding than semiconducting ones. The presence of contact-induced spin polarization was established for all nanocomposites. It was found that the contact-induced polarization of BNNT leads to the appearance of local conductivity in the vicinity of the interface while the rest of the nanotube lattice remains to be insulating. (c) 2014 AIP Publishing LLC.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian State Technol Univ, Krasnoyarsk 660049, Russia
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuklin, A. V.; Куклин, Артем Валентинович; Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, H.; Russian Scientific Fund [14-13-00139]
}
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Atomic structure and physical properties of fused porphyrin nanoclusters / P. V. Avramov [et al.] // J. Porphyr. Phthalocyanines. - 2014. - Vol. 18, Is. 7. - P. 552-568, DOI 10.1142/S1088424614500291. - 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. . - ISSN 1088-4246. - ISSN 1099-1409

РУБ Chemistry, Multidisciplinary
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
Кл.слова (ненормированные):
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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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Tomsk State Univ, Tomsk 634050, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Sakai, S.; Ohtomo, M.; Entani, S.; Matsumoto, Y.; Eleseeva, N. S.; Елисеева, Наталья Сергеевна; Pomogaev, V. A.; Naramoto, H.; JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
}
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10.

Моделирование взаимодействия атомов переходных металлов и вакансий в биграфене / А. А. Кузубов [и др.] // Магнитные материалы. Новые технологии : тез. докл. VI Байкал. междунар. конф. BICMM-2014. - Иркутск, 2014. - С. 104-105 . - ISBN 978-5-9624-1024-1

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

Доп.точки доступа:
Кузубов, Александр Александрович; Kuzubov, A. A.; Аврамов, Павел Вениаминович; Avramov, P. V.; Михалева, Наталья Сергеевна; Ковалева, Евгения Андреевна; Федоров, Александр Семенович; Fedorov, A. S.; Байкальская Международная конференция "Магнитные материалы. Новые технологии"(6 ; 2014 ; авг. ; 19-23 ; пос. Большое Голоустное, Иркутская обл.); "Магнитные материалы. Новые технологии", Байкальская Международная конференция(6 ; 2014 ; авг. ; 19-23 ; пос. Большое Голоустное, Иркутская обл.); "Magnetic materials. New tecnologies", Baikal International Conference(6 ; 2014 ; Aug. 19-23 ; Bol’shoe Goloustnoe, Irkutsk region); Иркутский государственный университет
}
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11.

Structure and electronic properties of hollow-caged C60 fullerene-derived (MN4)nC6(10 − n) (M = Zn, Mg, Fe, n = 1−6) complexes / V. A. Pomogaev [et al.] // Int. J. Quantum Chem. - 2015. - Vol. 115, Is. 4. - P. 239-244, DOI 10.1002/qua.24840. - Cited References:36. - Contract grant sponsor: President of the Russian Federation; contractgrant number: NSh-1305.2014.2 . - ISSN 0020. - ISSN 1097-461X. -

РУБ Chemistry, Physical + Mathematics, Interdisciplinary Applications
Рубрики:
EXCITED-STATES
   DFT
   FUNCTIONALS
   PORPHYRINS
Кл.слова (ненормированные):
C-60 fullerene -- porphyrins -- electronic structures -- spin-polarization -- formation energy
Аннотация: Unique hollow-caged (MN4)nC6(10 − n) (M = Zn, Mg, Fe, n = 1−6) complexes designed by introduction of n porphyrinoid fragments in C60 fullerene structure were proposed and the atomic and electronic structures were calculated using LC-DFT MPWB95 and M06 potentials and 6-311G(d)/6-31G(d) basis sets. The complexes were optimized using various symmetric configurations from the highest Oh to the lowest C1 point groups in different spin states from S = 0 (singlet) to S = 7 (quindectet) for M = Fe to define energetically preferable atomic and electronic structures. Several metastable complexes were determined and the key role of the metal ions in stabilization of the atomic structure of the complexes was revealed. For Fe6N24C24, the minimum energy was reported for C2h, D2h, and D4h symmetry of pentet state S = 2, so the complex can be regarded as unique molecular magnet. It was found that the metal partial density of states determine the nature of HOMO and LUMO levels making the clusters promising catalysts. © 2014 Wiley Periodicals, Inc.

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Держатели документа:
Tomsk State Univ, Tomsk 634050, Russia.
Kyungpook Natl Univ, Dept Chem, Taegu 702701, South Korea.
Siberian Fed Univ, Inst Oil & Gas, Krasnoyarsk 660041, Russia.
LV Kirensky Inst Phys SB RAS, Magnet Phenomena Lab, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Pomogaev, V. A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Artyukhov, V. Y.; Russian Federation [NSh-1305.2014.2]
}
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12.

Аврамов, Павел Вениаминович.
Связь особенностей электронной структуры высокотемпературных сверхпроводников с формой их рентгеновских и электронных спектров / П. В. Аврамов, С. Г. Овчинников // Журн. структ. химии. - 1999. - Т. 40, № 1. - С. 131-183. - Библиогр.: 161 . - ISSN 0136-7463
Аннотация: В обзоре приведен детальный анализ литературы (161 ссылка), посвященной экспериментальному и теоретическому исследованию электронной структуры высокотемпературных сверхпроводников. Особое внимание уделено модели внезапного возмущения, в рамках которой с единых позиций удалось описать и интерпретировать ряд рентгеновских и электронных экспериментов.

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Переводная версия Beznosikov B. V. Layered perovskite-like crystals with (Al+Cl) stacks in the structure [Текст] / B. V. Beznosikov, K. S. Aleksandrov // J. Struct. Chem. - 2000. - Vol. 41 Is. 6.- P.1004-1008

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

Доп.точки доступа:
Овчинников, Сергей Геннадьевич; Ovchinnikov, S. G.; Avramov, P. V.
}
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13.

Spin states of 2D nanocomposites of Ni and V nanoclusters on hexagonal h-BN, BC3 and graphene / P. Avramov [et al.] // J. Mater. Sci. Technol. - 2015. - Vol. 31, Is. 10. - P. 979-985, DOI 10.1016/j.jmst.2015.08.008. - 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. . - ISSN 1005-0302

РУБ Materials Science, Multidisciplinary + Metallurgy & Metallurgical
Рубрики:
BORON-NITRIDE
FILMS
Кл.слова (ненормированные):
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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Держатели документа:
Kyungpook Natl Univ, Taegu 702701, South Korea.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Academgorodok, Russia.
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan.

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Sakai, S.; Entani, S.; Naramoto, H.; Eliseeva, N. S.; Елисеева, Наталья Сергеевна; Russian Scientific Foundation [14-13-00139]
}
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14.

Моделирование свойств, электронной структуры ряда углеродных и неуглеродных нанокластеров и их взаимодействия с легкими элементами / А. С. Федоров [и др.] ; рец.: Н. Г. Замкова, В. А. Наслузов, В. А. Гавричков ; Рос. акад. наук, Сиб. отд-ние, Ин-т физики им. Л.В. Киренского, Ин-т железнодор. тр-та. - Новосибирск : Изд-во СО РАН, 2006. - ISBN 5-7692-0817-1 : Б. ц.

Держатели документа:
Библиотека Института физики им. Л. В. Киренского СО РАН

Доп.точки доступа:
Федоров, Александр Семенович; Fedorov, A. S.; Сорокин, Борис Павлович; Аврамов, Павел Вениаминович; Avramov, P. V.; Овчинников, Сергей Геннадьевич; Ovchinnikov, S. G.; Замкова, Наталья Геннадьевна \рец.\; Zamkova, N. G.; Наслузов, В. А. \рец.\; Гавричков, Владимир Александрович \рец.\; Gavrichkov, V. A.; Российская академия наук; Сибирское отделение РАН; Институт физики им. Л.В. Киренского Сибирского отделения РАН; Институт железнодорожного транспорта
Свободных экз. нет}
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15.

Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistry / A. A. Kuzubov [et al.] // Comput. Mater. Sci. - 2016. - Vol. 112, Part A. - P. 269-275, DOI 10.1016/j.commatsci.2015.11.002. - 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). . - ISSN 0927-0256

РУБ Materials Science, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
   MASSLESS DIRAC FERMIONS
   GRAPHENE
   VACANCIES
   POINTS
   GAS
Кл.слова (ненормированные):
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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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, South Korea

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Nikolaeva, K. M.; Mikhaleva, N. S.; Kovaleva, E. A.; Kuklin, A. V.; Куклин, Артем Валентинович; Fedorov, A. S.; Федоров, Александр Семенович
}
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16.

Buckminsterfullerene's movability on the Fe(001) surface / A. A. Kuzubov [et al.] // J. Magn. Magn. Mater. - 2016. - Vol. 410. - P. 41-46, DOI 10.1016/j.jmmm.2016.03.023. - Cited References: 32. - This work was supported by the Russian Scientific Fund (Project no. 14-13-00139) and the Foundation for Assistance to Small Innovative Enterprises (FASIE) (Project no. 0011742). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers. . - ISSN 0304-8853

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
Initio molecular-dynamics
Total-energy calculations
Augmented-wave
Кл.слова (ненормированные):
Buckminsterfullerene -- C60 -- Fe(001) -- Spintronics -- Adsorption -- Relocation -- DFT
Аннотация: Organic-based spintronics is one of the most fast-developing fields in nanoelectronics. Buckminsterfullerene-based composites are widely investigated due to its unique properties and there is a number of studies concerned with its interfaces with various types of substrates. Ferromagnetic surfaces are of a particular interest for potential spintronics applications. Based on the data reported in literature, we suppose that there are more than one stable structure in C60/Fe(001) composite system. Here we investigate different possible adsorption sites of C60 molecule and reveal the possibility of their coexistence and its influence on the composite properties. © 2016 Elsevier B.V.

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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, South Korea

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kholtobina, A. S.; Mikhaleva, N. S.; Kuklin, A. V.; Куклин, Артем Валентинович
}
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17.

Characterization of LSMO/C60 spinterface by first-principle calculations / E. A. Kovaleva [et al.] // Org. Electron.: Phys. Mater. Appl. - 2016. - Vol. 37. - P. 55-60, DOI 10.1016/j.orgel.2016.06.021. - Cited References: 40. - This work was supported by the Russian Scientific Fund (Project No. 14-13-00139). The authors would like to thank Institute of Computational Modeling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; ICC of Novosibirsk State University and Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk for providing the access to their supercomputers. . - ISSN 1566-1199

РУБ Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
INITIO MOLECULAR-DYNAMICS
   TOTAL-ENERGY CALCULATIONS
   AUGMENTED-WAVE METHOD
   ORGANIC SPIN-VALVES
   BASIS-SET
   SEMICONDUCTORS
   INJECTION
   SPINTRONICS
   TEMPERATURE
   ALGORITHM
Кл.слова (ненормированные):
C60 -- LSMO -- Spinterface -- DFT -- Magnetic ordering
Аннотация: Spinterface between fullerene C60 and La0 7Sr0 3MnO3 (LSMO) was studied by means of density functional theory. Co-existence of many different configurations was shown, and probabilities of their appearance were estimated. Dependence of composite properties on configuration and temperature was also investigated. Key role of transition metal atoms in both binding between composite compartments and magnetic ordering in C60 molecule was discussed. The latter was suggested to be responsible for spin-polarized charge transport while overall magnetic moment of fullerene molecule is relatively small. © 2016 Elsevier B.V.

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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
L.V. Kirensky Institue of Physics, 50 Akademgorodok, Krasnoyarsk, Russian Federation
Kyungpook National University, 80 Daekharo Bukgu, Daegu, South Korea
Siberian State Technological University, 82 Mira pr., Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kovaleva, E. A.; Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuklin, A. V.; Куклин, Артем Валентинович; Mikhaleva, N. S.; Krasnov, P. O.; Краснов, Павел Олегович
}
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18.

Relative Isomer Abundance of Fullerenes and Carbon Nanotubes Correlates with Kinetic Stability / A. S. Fedorov [et al.] // Phys. Rev. Lett. - 2011. - Vol. 107, Is. 17. - Ст. 175506, DOI 10.1103/PhysRevLett.107.175506. - Cited References: 29. - S. I, P. V. A, and A. S. F gratefully acknowledge generous hospitality during their visits to Krasnoyarsk (S. I) and Fukui Institute for Fundamental Chemistry in Kyoto and Nagoya University (P. V. A and A. S. F) under support of the joint JSPS-RFBR travel grant 09-02-92107. This work was partially supported by National Science Council (grants NSC96-2113-M009-022-MY3 and NSC96-2113-M009-011-MY3) and Ministry of Education of Taiwan (MOE-ATU project), as well as by the JAEA Research fellowship (P. V. A). We thank the Institute of Computer Modeling (Siberian Division of RAS) and the Joint Supercomputer Center RAS for opportunity to use cluster computers for performing all calculations. . - ISSN 0031-9007

РУБ Physics, Multidisciplinary
Рубрики:
CHEMICAL MOLECULAR-DYNAMICS
   C-60
   BUCKMINSTERFULLERENE
   MECHANISM
   ROAD
Кл.слова (ненормированные):
Carbon Nanostructures -- Kinetic factors -- Kinetic stability -- Thermal vibration -- Carbon nanotubes -- Fullerenes -- Isomers -- Kinetics
Аннотация: A methodology to evaluate the kinetic stability of carbon nanostructures is presented based on the assumption of the independent and random nature of thermal vibrations. The kinetic stability is directly correlated to the cleavage probability for the weakest bond of a given nanostructure. The application of the presented method to fullerenes and carbon nanotubes yields clear correlation to their experimentally observed relative isomer abundances. The general and simple formulation of the method ensures its applicability to other nanostructures for which formation is controlled by kinetic factors.

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Держатели документа:
[Fedorov, A. S.
Fedorov, D. A.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Kuzubov, A. A.
Avramov, P. V.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Avramov, P. V.] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Nishimura, Y.
Irle, S.] Inst Adv Res, Chikusa Ku, Nagoya, Aichi 4648602, Japan
[Nishimura, Y.
Irle, S.] Dept Chem, Chikusa Ku, Nagoya, Aichi 4648602, Japan
[Witek, Henryk A.] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan
[Witek, Henryk A.] Natl Chiao Tung Univ, Inst Mol Sci, Hsinchu 30010, Taiwan
ИФ СО РАН
Kirensky Institute of Physics, Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, av. Svobodny 79, Krasnoyarsk, 660041, Russian Federation
Advanced Science Research Center, Japan Atomic Energy Agency, 2-4 Shirakata Shirane, Tokai-mura, Naka-gun, Ibaraki-ken 319-1195, Japan
Institute for Advanced Research, Department of Chemistry, Furo-cho, Chikusa-ku, Nagoya 464-8602, Japan
Department of Applied Chemistry, Institute of Molecular Science, National Chiao Tung University, Hsinchu 30010, Taiwan

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. A.; Федоров, Дмитрий Александрович; Kuzubov, A. A.; Кузубов, Александр Александрович; Avramov, P. V.; Аврамов, Павел Вениаминович; Nishimura, Y.; Irle, S.; Witek, H. A.
}
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19.

Quantum dots embedded into silicon nanowires effectively partition electron confinement / P. V. Avramov [et al.] // J. Appl. Phys. - 2008. - Vol. 104, Is. 5. - Ст. 54305, DOI 10.1063/1.2973464. - Cited References: 22. - This work was, in part, partially supported by a Core Research for Evolutional Science and Technology (CREST) grant in the area of high performance computing for multi-scale and multiphysics phenomena from the Japan Science and Technology Agency (JST) as well as by the Russian Fund of Basic Researches (Grant No. 05-02-17443) (L.A.C.). One of the authors (P.V.A.) acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute. The geometry of all presented structures was visualized by ChemCraft software. SUP23/SUP L.A.C. acknowledges I. V. Stankevich for help and fruitful discussions. P.B.S. is grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for access to a cluster computer for quantum-chemical calculations. . - ISSN 0021-8979

РУБ Physics, Applied
Рубрики:
OPTICAL-PROPERTIES
   POROUS SILICON
   WIRES
   PREDICTION
   GROWTH
Кл.слова (ненормированные):
Electric currents -- Electric wire -- Electronic states -- Electronic structure -- Nanostructured materials -- Nanostructures -- Nanowires -- Nonmetals -- Optical waveguides -- Plasma confinement -- Quantum confinement -- Quantum electronics -- Semiconducting silicon compounds -- Silicon -- electronic state -- Band gaps -- Electron confinements -- Electronic-structure calculations -- Embedded structures -- Quantum confinement effect -- Quantum dots -- Semi-empirical methods -- Silicon nanowires -- Silicon quantum dots -- Semiconductor quantum dots
Аннотация: Motivated by the experimental discovery of branched silicon nanowires, we performed theoretical electronic structure calculations of icosahedral silicon quantum dots embedded into pentagonal silicon nanowires. Using the semiempirical method, we studied the quantum confinement effect in the fully optimized embedded structures. It was found that (a) the band gaps of the embedded structures are closely related to the linear sizes of the longest constituting part rather than to the total linear dimension and (b) the discovered atypical quantum confinement with a plateau and a maximum can be attributed to the substantial interactions of near Fermi level electronic states of the quantum dots and nanowire segments. (c) 2008 American Institute of Physics.

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Держатели документа:
[Avramov, Pavel V.] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
[Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
[Sorokin, Pavel B.
Ovchinnikov, Sergei G.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
[Sorokin, Pavel B.
Ovchinnikov, Sergei G.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Sorokin, Pavel B.
Chernozatonskii, Leonid A.] RAS, NM Emanuel Inst Biochem Phys, Moscow 119334, Russia
ИФ СО РАН
Fukui Institute for Fundamental Chemistry, Kyoto University, 34-3 Takano Nishihiraki, Sakyo, Kyoto 606-8103, Japan
Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, 305-8568, Japan
L.V. Kirensky Institute of Physics, SB, RAS, 660036 Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodny Av., 660041 Krasnoyarsk, Russian Federation
N.M. Emanuel Institute of Biochemical Physics, RAS, 119334 Moscow, Russian Federation

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Fedorov, D. G.; Sorokin, P. B.; Chernozatonskii, L. A.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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20.

Density functional study of 110 -oriented thin silicon nanowires / P. B. Sorokin [et al.] // Phys. Rev. B. - 2008. - Vol. 77, Is. 23. - Ст. 235417, DOI 10.1103/PhysRevB.77.235417. - Cited References: 38 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-PROPERTIES
   MOLECULAR-DYNAMICS
   BUILDING-BLOCKS
   QUANTUM WIRES
   GROWTH
Аннотация: The electronic band structure and energetic stability of two types of 110 oriented silicon nanowires terminated by hydrogen atoms are studied using the density functional theory. The nanowires truncated from the bulk silicon with [100] and [111] facets and the pentagonal star-shaped nanowires with [111] facets have the lowest cohesive energies, whereas the hexagonal star-shaped ones are the highest in energy. The star-shaped nanowires have the lowest band gaps with direct and indirect transitions for pentagonal and hexagonal types, respectively. Based on the theoretical results, an interpretation of existing experimental data has been provided.

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Держатели документа:
[Sorokin, Pavel B.
Kvashnin, Alexander G.
Kvashnin, Dmitry G.
Ovchinnikov, Sergey G.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Sorokin, Pavel B.
Ovchinnikov, Sergey G.
Fedorov, Alexander S.] Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Sorokin, Pavel B.] Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
[Avramov, Pavel V.] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
ИФ СО РАН
Siberian Federal University, 79 Svobodny Avenue, Krasnoyarsk 660041, Russian Federation
Kirensky Institute of Physics, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 Kosigina Street, Moscow 119334, Russian Federation
Fukui Institute for Fundamental Chemistry, Kyoto University, 34-3 Takano Nishihiraki, Sakyo, Kyoto 606-8103, Japan

Доп.точки доступа:
Sorokin, P. B.; Сорокин, Павел Б.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kvashnin, A. G.; Квашнин А. Г.; Kvashnin, D. G.; Квашнин, Дмитрий Геннадиевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Fedorov, A. S.; Федоров, Александр Семенович
}
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