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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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    Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method / D. G. Fedorov [et al.] // Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P. 169-175, DOI 10.1016/j.cplett.2009.06.072. - Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers). - Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency . - JUL 28. - ISSN 0009-2614
Рубрики:
DENSITY-FUNCTIONAL THEORY
   GEOMETRY OPTIMIZATIONS
   SEMICONDUCTOR NANOWIRES
   SILICON NANOWIRES
   METHOD FMO
   ENERGY
   SURFACES
   RECONSTRUCTION
   CHEMISTRY
   PROTEINS
Кл.слова (ненормированные):
Energy gradients -- Fragment molecular orbital methods -- Future applications -- Geometry optimization -- Numerical criteria -- Silicon Nanowires -- Molecular modeling -- Molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.

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Держатели документа:
Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark
Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan

Доп.точки доступа:
Fedorov, D.G.; Kitaura, K.; Avramov, P. V.; Аврамов, Павел Вениаминович; Jensen, J.H.
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Atomic structure and electronic properties of beta-phase silicon nanowires / V. A. Demin [et al.] // Workshop "Trends in Nanomechanics and Nanoengineering" : book of abstracts / предс. сем. K. S. Aleksandrov ; зам. предс. сем.: G. S. Patrin, S. G. Ovchinnikov ; чл. лок. ком.: N. N. Kosyrev, A. S. Fedorov [et al]. - 2009. - P. 36

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Доп.точки доступа:
Aleksandrov, K. S. \предс. сем.\; Александров, Кирилл Сергеевич; Patrin, G. S. \зам. предс. сем.\; Патрин, Геннадий Семёнович; Ovchinnikov, S. G. \зам. предс. сем.\; Овчинников, Сергей Геннадьевич; Kosyrev, N. N. \чл. лок. ком.\; Косырев, Николай Николаевич; Fedorov, A. S. \чл. лок. ком.\; Федоров, Александр Семенович; Demin, V. A.; Sorokin, P. B.; Avramov, P. V.; Аврамов, Павел Вениаминович; Chernozatonskii, L. A.; "Trends in Nanomechanics and Nanoengineering", workshop(2009 ; Aug. ; 24-28 ; Krasnoyarsk); Сибирский федеральный университет; Институт физики им. Л.В. Киренского Сибирского отделения РАН
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    Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires / P. V. Avramov [et al.] // J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P. 14692-14696, DOI 10.1021/jp1016399. - Cited Reference Count: 36. - Гранты: This work was supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) and a collaborative RFBR-JSPS grant No. 09-02-92107-Phi. S.I. also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan. L.Ch. acknowledges support by the Presidium of Russian Academy of Sciences (Program No. 27). - Финансирующая организация: CREST (Core Research for Evolutional Science and Technology); Japan Science and Technology Agency (JST); RFBR-JSPS [09-02-92107]; Special Coordination Funds for Promoting Science and Technology (SCF); Presidium of Russian Academy of Sciences [27] . - SEP 9. - ISSN 1932-7447
Рубрики:
DENSITY-FUNCTIONAL METHODS
   GROWTH
   EXCHANGE
   NANOHELICES
   NANOSPRINGS
Кл.слова (ненормированные):
Ab initio -- Atomic structure -- Chiral complexes -- Consecutive shifts -- DFT method -- Energetic stability -- HOMO-LUMO gaps -- Metastable structures -- Potential barriers -- Si atoms -- Silicon Nanowires -- Unit cell parameters -- Atoms -- Chirality -- Electronic structure -- Enantiomers -- Metastable phases -- Nanowires -- Stereochemistry -- Wire -- Crystal atomic structure
Аннотация: Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six (I 10) oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4 degrees and 3.3 degrees for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4,5 (kcal/mol)/Si atom potential barrier for reversible chiral achiral transformation.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan
Nagoya Univ, Inst Adv Res, Nagoya, Aichi 4648602, Japan
Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Minami, S.; Morokuma, K.; Irle, S.; Chernozatonskii, L.A.
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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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Avramov, P. V.
Atomic-core dynamics and the electronic structure of some endo- and exohedral complexes of fullerenes with light elements / P. V. Avramov, S. A. Varganov, S. G. Ovchinnikov // Phys. Solid State. - 2000. - Vol. 42, Is. 11. - P. 2168-2175, DOI 10.1134/1.1324059. - Cited References: 39 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
M-AT-C-60 ENDOHEDRAL COMPLEXES
   MOLECULAR-DYNAMICS
   PHASE-TRANSITION
   AB-INITIO
   SOLID C60
   C-60
   IONS
Аннотация: The atomic and electronic structure of some endo-, exo-, and endo-exohedral complexes of the fullerene C-60 with various guest atoms and molecules (He-n, H-2, and Li-2) are investigated using semiempirical and nonempirical quantum-chemical methods. The atomic core dynamics is studied by the method of molecular dynamics. It is shown that guest atoms and molecules in fullerene polyhedra acquire an orbital angular momentum due to the correlated motion of nuclei above the low-energy barriers of the potential surface within the carbon polyhedron even at low temperatures (from 4 to 78 K). The emergence of orbital angular momenta of nuclei of guest atoms and molecules is attributed to a change in the contribution of the orbital angular momentum of electrons to the potential surface of the complexes. The motion of Li ions in a polyhedron leads to blurring of the top of the valence band and to the emergence of a charge polarization wave in the carbon polyhedron. (C) 2000 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Kirenskii Inst Phys, Siberian Div, Krasnoyarsk 660036, Russia
Krasnoyarsk State Univ, Krasnoyarsk, Russia
Krasnoyarsk State Univ, Krasnoyarsk 660062, Russia
ИФ СО РАН

Доп.точки доступа:
Varganov, S. A.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
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Avramov, P. V.
Effect of carbon network defects on the electronic structure of semiconductor single-wall carbon nanotubes / P. V. Avramov, B. I. Yakobson, G. E. Scuseria // Phys. Solid State. - 2004. - Vol. 46, Is. 6. - P. 1168-1172, DOI 10.1134/1.1767262. - Cited References: 15 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
JUNCTIONS
Аннотация: For a single-wall (14, 0) carbon nanotube, the total density of electronic states of the ideal structure and of some possible defect structures is calculated in the framework of the band theory approach using Gaussian-type orbitals and the approximation of the generalized density gradient. It is shown that allowance for defects of the atomic structure of a nanotube makes it possible to adequately describe the existing experimental data on nanotube electronic structure. In the framework of the same approach, the total density of electronic states is calculated for an intermolecular contact of (5, 5) and (10, 0) single-wall carbon nanotubes formed due to the creation of a 5-7 defect. It is shown that the electronic states related to the contact region and the 5-7 defect lie in vicinity of the Fermi level. (C) 2004 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Rice Univ, Ctr Biol & Environm Nanotechnol, Houston, TX 77005 USA
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Ctr. for Biol./Environ. Nanotechnol., Rice University, Houston, TX 77005-1892, United States

Доп.точки доступа:
Yakobson, B. I.; Scuseria, G. E.; Аврамов, Павел Вениаминович
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Avramov, P. V.
Effects of strong electron correlations in X-ray and electron spectra of high-T-c superconductors / P. V. Avramov, S. G. Ovchinnikov // Phys. Solid State. - 2000. - Vol. 42, Is. 5. - P. 788-809, DOI 10.1134/1.1131293. - Cited References: 92 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
HIGH-TEMPERATURE SUPERCONDUCTORS
   COPPER-OXIDE SUPERCONDUCTORS
   MULTIPLE-SCATTERING ANALYSIS
   HIGH-ENERGY SPECTROSCOPY
   ABSORPTION-SPECTRA
   PHOTOELECTRON-SPECTRA
   EDGE STRUCTURE
   PHOTOEMISSION SPECTRA
   INCOMPLETE SHELL
   SINGLE-CRYSTAL
Аннотация: The current state of theoretical and experimental studies on the electronic structure of high-T-c superconductors is analyzed. The agreement between the theory and experimental spectroscopic data is shown to be rather poor in certain cases. The reason is that the X-ray and electronic spectra reveal strong electron correlations. At the same time, no realistic model has been developed up to now in which both one-electron and multielectron mechanisms of the formation of the spectra could be described in a unified way in compounds containing transition and rare-earth elements. In this paper, particular attention is paid to a sudden-perturbation model, by which it has been possible to describe or interpret some X-ray and electronic spectra, including both one-electron and multielectron effects. (C) 2000 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, Siberian Div, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
}
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Avramov, P. V.
Effects of the intense electron correlations on the shape of x-ray CuK absorption spectra of La2-xSrxCuO4 / P. V. Avramov, S. G. Ovchinnikov // Zhurnal Eksperimentalnoi Teor. Fiz. - 1995. - Vol. 108, Is. 4. - P. 1479-1488. - Cited References: 28 . - ISSN 0044-4510

РУБ Physics, Multidisciplinary
Рубрики:
HIGH-TC SUPERCONDUCTIVITY
   EDGE STRUCTURE
   LA2CUO4
   SATELLITES
   ALPHA
   EXCITATIONS
   COPPER
   OXIDES
   STATE
   SHAKE

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Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
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10.

Avramov, P. V.
Influence of strong electron correlations on the form of the x-ray Cu K absorption spectra of La2-xSrxCuO4 / P. V. Avramov, S. G. Ovchinnikov // J. Exp. Theor. Phys. - 2011. - Vol. 81, Is. 4. - P. 811-816. - Cited References: 24. - We thank the Scientific Council for the Problem of HighTemperature Superconductivity for support under Project . - ISSN 1063-7761
Аннотация: The influence of strong electron correlations on the x-ray Cu K absorption spectra has been investigated using the extended p-d model and the sudden approximation. The structure of the vacant above-threshold single-electron Cu p states has been modeled by the SCF X, scattered wave method. It has been shown that the Cu K spectrum is determined by a convolution of the spectra of single-electron absorption by vacant orbitals below and above the ionization threshold and of many-electron transitions within the system of valence electrons. This makes it possible to attribute the main peak of the Cu K spectrum of La2Cu04 to the Cu dlOL configuration and the single high-energy satellite to the Cu d9 configuration. The LaSrCu04 spectrum has been calculated with allowance for both singlet and triplet two-hole states of the CuO, cell. Comparison with experimental data reveals that the main two-hole state is a triplet, which also forms the absorption spectrum consisting of the main maximum corresponding to the Cu ~'OLL configuration and two satellites corresponding to the Cu d9L and Cu d8 configurations. All the theoretical spectra obtained agree well with the experimental data. O 1995 American Institute of Physics.

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Публикация на русском языке Аврамов, Павел Вениаминович. Влияние эффектов сильных электронных корреляций на форму рентгеновских CuK-спектров поглощения La_2-xSr_x CuO_4 [Текст] / П. В. Аврамов, С. Г. Овчинников // Журн. эксперим. и теор. физ. - 1995. - Т. 108 Вып. 4. - С. 1479-1488

Держатели документа:
[Ovchinnikov, S. G.
Makarov, I. A.
Shneyder, E. I.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Ovchinnikov, S. G.
Shneyder, E. I.] Reshetnev Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Reshetnev Siberian State Aerospace University, Krasnoyarsk 660014, Russian Federation

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
}
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11.

Avramov, P. V.
Mechanisms of inelastic scattering of low-energy protons by C6H6, C-60, C6F12, and C60F48 molecules / P. V. Avramov, B. I. Yakobson, G. E. Scuseria // Phys. Solid State. - 2006. - Vol. 48, Is. 1. - P. 177-184, DOI 10.1134/S106378340601032X. - Cited References: 23 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
DYNAMICS SIMULATIONS
   FULLERENES
   COMPLEXES
   BUCKMINSTERFULLERENE
   HELIUM
   ATOMS
Аннотация: The mechanisms of inelastic scattering of low-energy protons with a kinetic energy of 2-7 eV by C6H6, C6F12, C-60, and C60F48 molecules are studied using the methods of quantum chemistry and nonempirical molecular dynamics. It is shown that, for the C6H6 + proton and C-60 + proton systems, starting from a distance of 6 angstrom from the carbon skeleton, the electronic charge transfer from the aromatic molecule to H+ occurs with a probability close to unity and transforms the H+ ion into a hydrogen atom and the neutral C6H6 and C-60 molecules into cation radicals. The mechanism of interaction of low-energy protons with C6F12 and C60F48 molecules has a substantially different character and can be considered qualitatively as the interaction between a neutral molecule and a point charge. The Coulomb perturbation of the system arising from the interaction of the noncompensated proton charge with the Mulliken charges of fluorine atoms results in an inversion of the energies of the electronic states localized, on the one hand, on the positively charged hydrogen ion and, on the other hand, on the C6F12 and C60F48 molecules. As a result, the neutral molecule + proton state becomes the ground state. In turn, this inversion makes the electronic charge transfer energetically unfavorable. Quantum-chemical and molecular-dynamics calculations on different levels of theory showed that, for fluorine derivatives of some aromatic structures (C6F12, C60F48), the barriers to proton penetration through carbon hexagons are two to four times lower than for the corresponding parent systems (C6H6, C-60). This effect is explained by the absence of active pi-electrons in the case of fluorinated molecules.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Rice Univ, Ctr Biol & Environm Nanotechnol, Houston, TX 77005 USA
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Center for Biological and Environmental Nanotechnology, Rice University, Houston, TX 77005-1892, United States

Доп.точки доступа:
Yakobson, B. I.; Scuseria, G. E.; Аврамов, Павел Вениаминович
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12.

Avramov, P. V.
Non-diagram transitions in polarized X-ray absorption CuL(3) spectra of HTSC-ceramics / P. V. Avramov, S. G. Ovchinnikov // Fiz. Tverd. Tela. - 1996. - Vol. 38, Is. 11. - P. 3226-3240. - Cited References: 28 . - ISSN 0367-3294

РУБ Physics, Condensed Matter
Рубрики:
HIGH-TC SUPERCONDUCTIVITY
   LA2CUO4
   ALPHA
   SATELLITES
   STATES
   OXIDES
   XANES

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Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
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13.

Avramov, P. V.
The role of interfaces in determination of electronic properties of complex silicon nanoclusters / P. V. Avramov // Workshop "Trends in Nanomechanics and Nanoengineering" : book of abstracts / предс. сем. K. S. Aleksandrov ; зам. предс. сем.: G. S. Patrin, S. G. Ovchinnikov ; чл. лок. ком.: N. N. Kosyrev, A. S. Fedorov [et al]. - 2009. - P. 11

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Доп.точки доступа:
Aleksandrov, K. S. \предс. сем.\; Александров, Кирилл Сергеевич; Patrin, G. S. \зам. предс. сем.\; Патрин, Геннадий Семёнович; Ovchinnikov, S. G. \зам. предс. сем.\; Овчинников, Сергей Геннадьевич; Kosyrev, N. N. \чл. лок. ком.\; Косырев, Николай Николаевич; Fedorov, A. S. \чл. лок. ком.\; Федоров, Александр Семенович; Аврамов, Павел Вениаминович; "Trends in Nanomechanics and Nanoengineering", workshop(2009 ; Aug. ; 24-28 ; Krasnoyarsk); Сибирский федеральный университет; Институт физики им. Л.В. Киренского Сибирского отделения РАН
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14.

Avramov, P. V.
The strong electron correlation effects in XAFS spectra of HTSC cuprates / P. V. Avramov, S. G. Ovchinnikov // J. Phys. IV. - 1997. - Vol. 7: 9th International Conference on X-Ray Absorption Fine Structure (AUG 26-30, 1996, GRENOBLE, FRANCE), Is. C2. - P. 183-185. - Cited References: 11 . - ISSN 1155-4339

РУБ Physics, Multidisciplinary
Рубрики:
X-RAY-ABSORPTION
   MULTIPLE-SCATTERING ANALYSIS
   EDGE STRUCTURE
   LA2CUO4
   XANES
Аннотация: Theoretical XAFS spectra of highly correlated copper oxides have been presented as a product of a single-electron part obtained by the SCF X alpha- SW method, and a multi-electron part obtained by the multi-band multi-electron p-d model. The main line of CuK-spectrum of La2CuO4 was aligned to the Cud(10) (L) under bar configuration and the single satellite line was aligned to the Cud(9). Comparison of the theoretical data with the experimental ones shows that the ground state of the two-holes in the CuO4 doped cell is triplet. The last conclusion has been confirmed by analysis of CuL2,3-spectra of two-hole impurity states of doped CuO4 cell. Another interesting future of CuL2,3-spectra a peak 2.8 eV higher the threshold was aligned to the transitions into quasi-stationary states due to existence of a high barrier in the Cud-state potential.

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Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
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15.

Avramov, P. V.
Underestimating the width of the bandgap in the electronic spectra of La2CuO4 / P. V. Avramov, S. G. Ovchinnikov // Phys. Solid State. - 1997. - Vol. 39, Is. 3. - P. 389-391, DOI 10.1134/1.1129865. - Cited References: 9 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
SUPERCONDUCTIVITY
Аннотация: It is shown that the width of the bandgap determined by the simultaneous analysis of the experimental photoelectron and inverse photoemission spectra of the surface of La2CuO4 using a common energy scale is underestimated by 1 eV. The electronic and satellite structures of the spectra of La2CuO4 are calculated on the basis of the multiband p-d model and the sudden perturbation approximation. It is shown that shakedown processes shift the one-electron contour of the final two-hole configuration of the photoelectron spectrum 1 eV down the energy scale and shift the contour of the final d(10) configuration of the inverse photoemission spectrum downward by 2 eV; these shifts cause the energy splitting between the filled and empty bands to be underestimated. (C) 1997 American Institute of Physics.

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Держатели документа:
L. V. Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
ИФ СО РАН

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович
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16.

Band-gap unification of partially Si-substituted single-wall carbon nanotubes / P. V. Avramov [et al.] // Phys. Rev. B. - 2006. - Vol. 74, Is. 24. - Ст. 245417, DOI 10.1103/PhysRevB.74.245417. - Cited References: 72 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
SILICON-CARBIDE NANOTUBES
   DENSITY-FUNCTIONAL THEORY
   TOTAL-ENERGY CALCULATIONS
   WAVE BASIS-SET
   ELECTRONIC-STRUCTURE
   AB-INITIO
   NANORODS
   EXCITATIONS
   TRANSITION
   NANOWIRES
Аннотация: The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the local-density approximation (LDA) plane wave band structure calculations. Consecutive substitution of carbon atoms by Si leads to a gap opening in the energetic spectrum of the metallic (8,8) SWCNT with approximately quadratic dependence of the band gap upon the Si concentration. The same substitution for the semiconductor (10,0) single wall carbon nanotubes (SWCNT) results in a band gap minimum (0.27 eV) at similar to 25% of Si concentration. In the Si concentration region of 12-18 %, both types of nanotubes have less than 0.5 eV direct band gaps at the Gamma-Gamma point. The calculation of the chiral (8,2) SWSi0.15C0.85NT system gives a similar (0.6 eV) direct band gap. The regular distribution of Si atoms in the atomic lattice is by similar to 0.1 eV/atom energetically preferable in comparison with a random distribution. Time dependent density functional theory (DFT) calculations showed that the silicon substitution sufficiently increases (roughly by one order of magnitude) the total probability of optical transitions in the near infrared region, which is caused by the opening of the direct band gap in metallic SWCNTs, the unification of the nature and energy of the band gaps of all SWCNT species, the large values of Si3p parallel to r parallel to Si3s radial integrals and participation of Si3d states in chemical bonding in both valence and conductance bands.

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Держатели документа:
Japan Atom Energy Res Inst, Adv Sci Res Ctr, Takasaki Branch, Takasaki, Gumma 3701292, Japan
RAS, SB, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
RAS, Inst Biochem Phys, Moscow 119991, Russia
AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
Kyoto Univ, Dept Energy Sci & Technol, Sakyo Ku, Kyoto 6068501, Japan
ИФ СО РАН
Takasaki-branch, Advanced Science Research Center, Japan Atomic Energy Agency, Takasaki, 370-1292, Japan
L.V. Kirensky Institute of Physics SB RAS, 660036 Krasnoyarsk, Russian Federation
Institute of Biochemical Physics of RAS, 119991 Moscow, Russian Federation
Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, 305-8568, Japan
Department of Energy Science and Technology, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Sorokin, P. B.; Fedorov, A. S.; Федоров, Александр Семенович; Fedorov, D. G.; Maeda, Y.
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17.

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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18.

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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19.

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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20.

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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