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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sakai S., Entani S., Matsumoto Y., Naramoto, Hiroshi
Заглавие : Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
Место публикации : Chem. Phys. Lett.: Elsevier Science BV, 2011. - Vol. 508, Is. 1-3. - P.86-89. - ISSN 0009-2614, DOI 10.1016/j.cplett.2011.04.016
Примечания : Cited References: 32. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration.
Предметные рубрики: DENSITY
NANORIBBONS
PERFORMANCE
FUNCTIONALS
FULLERENE
COBALT
FILMS
Аннотация: Atomic structure of graphene, bi-, tri-, tetralayer graphenes and graphite as well was studied using ab initio HSE, LDA and PBE DFT approaches in periodic boundary conditions. Based on comparison of theoretical results with experimental data the performance of the methods was estimated. It was found that long-range corrected HSE potential is the most reliable DFT approximation to reproduce the atomic structure of weakly bound multilayer graphenes and graphite as well. (C) 2011 Elsevier B. V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov D.G., Kitaura K., Avramov P. V., Jensen J.H.
Заглавие : Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
Место публикации : Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P.169-175. - JUL 28. - ISSN 0009-2614, DOI 10.1016/j.cplett.2009.06.072
Примечания : 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
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
GEOMETRY OPTIMIZATIONS
SEMICONDUCTOR NANOWIRES
SILICON NANOWIRES
METHOD FMO
ENERGY
SURFACES
RECONSTRUCTION
CHEMISTRY
PROTEINS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Demin V. A., Sorokin P. B., Avramov P. V., Chernozatonskii L. A.
Заглавие : Atomic structure and electronic properties of beta-phase silicon nanowires
Коллективы : "Trends in Nanomechanics and Nanoengineering", workshop, Сибирский федеральный университет, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Minami S., Morokuma K., Irle S., Chernozatonskii L.A.
Заглавие : Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires
Место публикации : J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P.14692-14696. - SEP 9. - ISSN 1932-7447, DOI 10.1021/jp1016399
Примечания : 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]
Предметные рубрики: DENSITY-FUNCTIONAL METHODS
GROWTH
EXCHANGE
NANOHELICES
NANOSPRINGS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai S., Ohtomo M., Entani S., Matsumoto Y., Eleseeva N. S., Pomogaev V. A., Naramoto H.
Заглавие : Atomic structure and physical properties of fused porphyrin nanoclusters
Коллективы : JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
Место публикации : J. Porphyr. Phthalocyanines: World Scientific Publishing, 2014. - Vol. 18, Is. 7. - P.552-568. - ISSN 1088-4246, DOI 10.1142/S1088424614500291. - ISSN 1099-1409
Примечания : Cited References: 66. - This work was supported by JAEA Research fellowship (P. V. A.). P. V. A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions.
Предметные рубрики: AUGMENTED-WAVE METHOD
HOLONOMIC QUANTUM COMPUTATION
INITIO MOLECULAR-DYNAMICS
VAPOR ABSORPTION SPECTRA
BORON-NITRIDE NANOTUBES
ELECTRONIC-STRUCTURE
REDOX REACTIONS
EXCITED-STATES
SPIN-STATES
GRAPHENE
Ключевые слова (''Своб.индексиров.''): nanoclusters--fused porphyrins--electronic structure--mechanical properties
Аннотация: The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Varganov S. A., Ovchinnikov S. G.
Заглавие : Atomic-core dynamics and the electronic structure of some endo- and exohedral complexes of fullerenes with light elements
Разночтения заглавия :us: Atomic-core dynamics and the electronic structure of some endo-and exohedral complexes of fullerenes with light elements
Место публикации : Phys. Solid State. - 2000. - Vol. 42, Is. 11. - P.2168-2175. - ISSN 1063-7834, DOI 10.1134/1.1324059
Примечания : Cited References: 39
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Yakobson B. I., Scuseria G. E.
Заглавие : Effect of carbon network defects on the electronic structure of semiconductor single-wall carbon nanotubes
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2004. - Vol. 46, Is. 6. - P1168-1172. - ISSN 1063-7834, DOI 10.1134/1.1767262
Примечания : Cited References: 15
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Ovchinnikov S. G.
Заглавие : Effects of strong electron correlations in X-ray and electron spectra of high-T-c superconductors
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2000. - Vol. 42, Is. 5. - P788-809. - ISSN 1063-7834, DOI 10.1134/1.1131293
Примечания : Cited References: 92
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Ovchinnikov S. G.
Заглавие : Effects of the intense electron correlations on the shape of x-ray CuK absorption spectra of La2-xSrxCuO4
Место публикации : Zhurnal Eksperimentalnoi Teor. Fiz.: MEZHDUNARODNAYA KNIGA, 1995. - Vol. 108, Is. 4. - P.1479-1488. - ISSN 0044-4510
Примечания : Cited References: 28
Предметные рубрики: HIGH-TC SUPERCONDUCTIVITY
EDGE STRUCTURE
LA2CUO4
SATELLITES
ALPHA
EXCITATIONS
COPPER
OXIDES
STATE
SHAKE
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Ovchinnikov S. G.
Заглавие : Influence of strong electron correlations on the form of the x-ray Cu K absorption spectra of La2-xSrxCuO4
Место публикации : J. Exp. Theor. Phys. - 2011. - Vol. 81, Is. 4. - P.811-816. - ISSN 1063-7761
Примечания : Cited References: 24. - We thank the Scientific Council for the Problem of HighTemperature Superconductivity for support under Project
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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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Yakobson B. I., Scuseria G. E.
Заглавие : Mechanisms of inelastic scattering of low-energy protons by C6H6, C-60, C6F12, and C60F48 molecules
Разночтения заглавия :авие SCOPUS: Mechanisms of inelastic scattering of low-energy protons by C 6H6, C60, C6F12, and C60F48 molecules
Место публикации : Phys. Solid State: SPRINGER, 2006. - Vol. 48, Is. 1. - P177-184. - ISSN 1063-7834, DOI 10.1134/S106378340601032X
Примечания : Cited References: 23
Предметные 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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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Ovchinnikov S. G.
Заглавие : Non-diagram transitions in polarized X-ray absorption CuL(3) spectra of HTSC-ceramics
Место публикации : Fiz. Tverd. Tela: MEZHDUNARODNAYA KNIGA, 1996. - Vol. 38, Is. 11. - P3226-3240. - ISSN 0367-3294
Примечания : Cited References: 28
Предметные рубрики: HIGH-TC SUPERCONDUCTIVITY
LA2CUO4
ALPHA
SATELLITES
STATES
OXIDES
XANES
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13.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Avramov P. V.
Заглавие : The role of interfaces in determination of electronic properties of complex silicon nanoclusters
Коллективы : "Trends in Nanomechanics and Nanoengineering", workshop, Сибирский федеральный университет, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : 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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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Ovchinnikov S. G.
Заглавие : The strong electron correlation effects in XAFS spectra of HTSC cuprates
Место публикации : 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. - ISSN 1155-4339
Примечания : Cited References: 11
Предметные 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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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Ovchinnikov S. G.
Заглавие : Underestimating the width of the bandgap in the electronic spectra of La2CuO4
Место публикации : Phys. Solid State: AMER INST PHYSICS, 1997. - Vol. 39, Is. 3. - P389-391. - ISSN 1063-7834, DOI 10.1134/1.1129865
Примечания : Cited References: 9
Предметные 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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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sorokin P. B., Fedorov A. S., Fedorov D. G., Maeda Y.
Заглавие : Band-gap unification of partially Si-substituted single-wall carbon nanotubes
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2006. - Vol. 74, Is. 24. - Ст.245417. - ISSN 1098-0121, DOI 10.1103/PhysRevB.74.245417
Примечания : Cited References: 72
Предметные 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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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Avramov P. V., Kholtobina A. S., Mikhaleva N. S., Kuklin A. V.
Заглавие : Buckminsterfullerene's movability on the Fe(001) surface
Место публикации : J. Magn. Magn. Mater.: Elsevier, 2016. - Vol. 410. - P.41-46. - ISSN 03048853 (ISSN), DOI 10.1016/j.jmmm.2016.03.023
Примечания : 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.
Предметные рубрики: Initio molecular-dynamics
Total-energy calculations
Augmented-wave
Ключевые слова (''Своб.индексиров.''): 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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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kovaleva E. A., Kuzubov A. A., Avramov P. V., Kuklin A. V., Mikhaleva N. S., Krasnov P. O.
Заглавие : Characterization of LSMO/C60 spinterface by first-principle calculations
Место публикации : Org. Electron.: Phys. Mater. Appl.: Elsevier, 2016. - Vol. 37. - P.55-60. - ISSN 15661199 (ISSN), DOI 10.1016/j.orgel.2016.06.021
Примечания : 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.
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE METHOD
ORGANIC SPIN-VALVES
BASIS-SET
SEMICONDUCTORS
INJECTION
SPINTRONICS
TEMPERATURE
ALGORITHM
Ключевые слова (''Своб.индексиров.''): 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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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Avramov P. V., Kuklin A. V., Mikhaleva N. S., Tomilin F. N., Sakai S., Entani S., Matsumoto Y., Naramoto H.
Заглавие : Contact-induced spin polarization in BNNT(CNT)/TM (TM=Co, Ni) nanocomposites
Коллективы : Russian Scientific Fund [14-13-00139]
Место публикации : J. Appl. Phys.: American Institute of Physics, 2014. - Vol. 116, Is. 8. - Ст.084309. - ISSN 0021-8979, DOI 10.1063/1.4894157. - ISSN 1089-7550
Примечания : 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.
Предметные 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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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Sakai, Seiji, Ohtomo, Manabu, Entani, Shiro, Matsumoto, Yoshihiro, Naramoto, Hiroshi, Eleseeva N. S.
Заглавие : Contact-induced spin polarization in graphene/h-BN/Ni nanocomposites
Место публикации : J. Appl. Phys.: American Institute of Physics, 2012. - Vol. 112, Is. 11. - Ст.114303. - P. - ISSN 0021-8979, DOI 10.1063/1.4767134
Примечания : Cited References: 47. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. The authors are grateful to the ICS SB RAS and SFU CC (Krasnoyarsk), ISC RAS and MSU CRC, (SKIF MSU "Chebyshev", Moscow) for computer resources. This work was partially supported by the RFBR grant 12-02-31417.
Предметные рубрики: HEXAGONAL BORON-NITRIDE
TRILAYER GRAPHENE
NI(111) SURFACE
GRAPHITE
APPROXIMATION
SPINTRONICS
DIFFRACTION
SIMULATION
SUBSTRATE
CARBON
Аннотация: Atomic and electronic structure of graphene/Ni(111), h-BN/Ni(111) and graphene/h-BN/Ni(111) nanocomposites with different numbers of graphene and h-BN layers and in different mutual arrangements of graphene/Ni and h-BN/Ni at the interfaces was studied using LDA/PBC/PW technique. Using the same technique corresponding graphene, h-BN and graphene/h-BN structures without the Ni plate were calculated for the sake of comparison. It was suggested that C-top:C-fcc and N-top:B-fcc configurations are energetically favorable for the graphene/Ni and h-BN/Ni interfaces, respectively. The Ni plate was found to induce a significant degree of spin polarization in graphene and h-BN through exchange interactions of the electronic states located on different fragments. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767134]
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