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Ab initio and empirical modeling of lithium atoms penetration into silicon / N. S. Mikhaleva [et al.] // Comput. Mater. Sci. - 2015. - Vol. 109. - P. 76-83, DOI 10.1016/j.commatsci.2015.06.024. - Cited References: 69. - The authors would like to thank the Institute of Computational Modeling SB RAS, Krasnoyarsk, Information Technology Centre Novosibirsk State University, for providing access to their computational resources. The reported study was supported by RFBR, research project No. 14-02-31071, 14-02-31309, 12-02-00640, by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project No. NSh-2886.2014.2), Increase Competitiveness Program of NUST "MISiS" (No. K2-2015-033). The authors also would like to thank Prof. Stephan Irle and L.R. Moskvina for fruitful discussions and helpful ideas. . - ISSN 0927-0256

РУБ Materials Science, Multidisciplinary
Рубрики:
LONG CYCLE LIFE
   CORE-LEVEL SPECTROSCOPY
   CARBON-COATED SILICON
   AUGMENTED-WAVE METHOD
   ION BATTERIES
   MOLECULAR-DYNAMICS
   INTERATOMIC POTENTIALS
   ELECTRONIC-STRUCTURE
   CRYSTALLINE SILICON
   SI(100)2X1 SURFACE
Кл.слова (ненормированные):
Li-ion batteries -- Silicon -- Surface diffusion -- Li diffusion -- Density functional theory -- Molecular dynamics
Аннотация: A process of lithium atoms penetration into silicon (1 0 0) subsurface layers was investigated with the help of DFT method. It was shown that, while the concentration of lithium adatoms on reconstructed (1 0 0) silicon surface is low, the bonding energy of lithium atoms in the subsurface layers is smaller than the bonding energy on the surface, so lithium atoms are unlikely to migrate into the crystal. When the (1 0 0) silicon surface is covered by 2 layers of lithium, migration into the subsurface layer becomes favorable. In addition to this, the reconstruction of the surface changes to the form with symmetric dimers as the concentration increases. Thus, all possible lithium migration paths become energy-wise equal, so the rate of lithium atom transfer into silicon crystal rises. In addition to the ab initio calculations, an ad-hoc empirical interatomic potential was developed and the kinetics of lithium diffusion into silicon were studied. It was shown that lithium penetration proceeds in a layer-by-layer way with a sharp border between undoped and lithiated silicon. This is accounted for the fact that, once a tetrahedral interstice is occupied by a lithium atom, the migration barriers between the adjacent interstices become lower and the rate of diffusion increases. © 2015 Elsevier B.V. All rights reserved.

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Держатели документа:
L.V. Kirensky Institute of Physics SB RAS, 50 bld. 38 Akademgorodok, Krasnoyarsk, Russian Federation
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
National University of Science and Technology MISiS, 4 Leninskiy pr., Moscow, Russian Federation

Доп.точки доступа:
Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Visotin, M. A.; Popov, Z. I.; Попов, Захар Иванович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, A. S.; Федоров, Александр Семенович
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Atomic current in optical lattices: Reexamination of the Esaki-Tsu equation / A. R. Kolovsky // Phys. Rev. A. - 2008. - Vol. 77, Is. 6. - P063604, DOI 10.1103/PhysRevA.77.063604. - Cited Reference Count: 13 . - JUN. - ISSN 1050-2947
Кл.слова (ненормированные):
Atomic physics -- Atoms -- Crystal lattices -- Optical materials -- Standards -- Systems analysis -- Velocity control -- American Physical Society (APS) -- Drift currents -- Master equations -- Optical lattices (OL) -- standard form -- Velocity distribution
Аннотация: This paper discusses the master equation approach to the derivation of the Esaki-Tsu equation for drift current. It is shown that the relaxation term in the master equation can be identified by measuring the velocity distribution of the carriers. We also show that the standard form of the relaxation term, used earlier to derive the Esaki-Tsu equation, predicts unphysical velocity distribution. We suggest a more elaborate relaxation term, which is argued to correctly capture the effect of a bosonic bath in experiments on atomic current in optical lattices.

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Держатели документа:
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Kolovsky, A. R.; Коловский, Андрей Радиевич
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    Atomic layer deposition ZnO on porous Al2O3 nanofibers film / A. S. Voronin, A. N. Masiygin, M. S. Molokeev, S. V. Khartov // J. Phys. Conf. Ser. - 2020. - Vol. 1679, Is. 2. - Ст. 022072DOI 10.1088/1742-6596/1679/2/022072. - Cited References: 10. - Studies by scanning electron microscopy and X-ray powder diffraction were performed on the equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center «Krasnoyarsk Science Center SB RAS». The transmission electron microscopy investigations were conducted in the SFU Joint Scientific Center supported by the State assignment (#FSRZ-2020-0011) of the Ministry of Science and Higher Education of the Russian Federation
   Перевод заглавия: Нанесение атомного слоя ZnO на пленку из пористых нановолокон Al2O3
Кл.слова (ненормированные):
Alumina -- Aluminum oxide -- Atomic layer deposition -- Atoms -- Composite structures -- High resolution transmission electron microscopy -- II-VI semiconductors -- Nanofibers -- Oxide minerals -- Scanning electron microscopy
Аннотация: The paper presents the results of the formation and study of the morphological and structural characteristics of the mesoporous ZnO / Al2O3 nanofibers film (ZANF). The deposition of a ZnO layer on Al2O3 nanofibers film (ANF) ~ 1 µm thick was carried out by the method of atomic layer deposition. The morphology of the mesoporous composite layer ZnO / Al2O3 (ZANF) has been studied by scanning and transmission electron microscopy. It is shown that in the process of atomic layer deposition, the ZnO layer grows according to the Stranski-Krastanov mechanism. A ZnO layer less than 5 nm thick gives an island structure in which Al2O3 nanofibers are uniformly coated with ZnO particles, an increase in the ZnO layer thickness to 15 nm demonstrates a continuous coating of Al2O3 nanofibers. The system has a core-shell structure. The resulting composite structures are promising for applications in photocatalysis and gas sensing.

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Держатели документа:
Federal Research Center Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences (KSC SB RAS), Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Reshetnev Siberian State University Science and Technology, Krasnoyarsk, 660037, Russian Federation
Kirensky Institute of Physics (FRC KSC SB RAS), Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Voronin, A. S.; Masiygin, A. N.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Khartov, S. V.; International Scientific Conference on Applied Physics, Information Technologies and Engineering(2nd ; 25 September - 4 October 2020 ; Krasnoyarsk, Russian Federation)
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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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Kolovsky, A. R.
Atomtronics: Landauer-Büttiker equation for bosonic carriers / A. R. Kolovsky, S. M. Wimberger // Humboldt Kolleg. Controlling quantum matter: From ultracold atoms to solids : conference materials. - 2018

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Доп.точки доступа:
Wimberger, Sandro; Коловский, Андрей Радиевич; Controlling quantum matter: From ultracold atoms to solids, Humboldt Kolleg(2018 ; July 29 - August 2 ; Vilnius, Lithuania); Vilnius UniversityLithuanian Physical Society
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    Atypical quantum confinement effect in silicon nanowires / P. B. Sorokin [et al.] // J. Phys. Chem. A. - 2008. - Vol. 112, Is. 40. - P9955-9964, DOI 10.1021/jp805069b. - Cited Reference Count: 25. - Гранты: This work was in part partially 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) as well as by Russian Fund of Basic Researches (grant 08-02-01096) (L.A.C.). P.V.A. acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute for Fundamental Chemistry. The geometry of all presented structures was visualized by ChemCraft software.SUP25/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. - Финансирующая организация: Japan Science and Technology Agency (JST); Russian Fund of Basic Researches [08-02-01096] . - OCT 9. - ISSN 1089-5639
Рубрики:
ELECTRONIC-STRUCTURE
   OPTICAL-PROPERTIES
   SI
   DENSITY
   WIRES
   EXCHANGE
   ATOMS
   DOTS
Кл.слова (ненормированные):
Electric wire -- Energy gap -- Gallium alloys -- Mathematical models -- Nanostructured materials -- Nanostructures -- Nanowires -- Quantum confinement -- Quantum electronics -- Semiconductor quantum dots -- Silicon -- Ami methods -- Band gaps -- Blue shifts -- Dinger equations -- Linear junctions -- Monotonic decreases -- Quantum confinement effects -- Quantum dots -- Semiempirical -- Silicon nanowires -- System sizes -- Theoretical models -- Nanocrystalline silicon -- nanowire -- quantum dot -- silicon -- article -- chemistry -- electron -- quantum theory -- Electrons -- Nanowires -- Quantum Dots -- Quantum Theory -- Silicon
Аннотация: The quantum confinement effect (QCE) of linear junctions of silicon icosahedral quantum dots (IQD) and pentagonal nanowires (PNW) was studied using DFT and semiempirical AM1 methods. The formation of complex IQD/PNW structures leads to the localization of the HOMO and LUMO on different parts of the system and to a pronounced blue shift of the band gap; the typical QCE with a monotonic decrease of the band gap upon the system size breaks down. A simple one-electron one-dimensional Schrodinger equation model is proposed for the description and explanation of the unconventional quantum confinement behavior of silicon IQD/PNW systems. On the basis of the theoretical models, the experimentally discovered deviations from the typical QCE for nanocrystalline silicon are explained.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
LV Kirenskii Inst Phys, SB RAS, Krasnoyarsk 660036, Russia
RAS, N M Emanuel Inst Biochem Phys, Moscow 119334, Russia
Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan
Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan

Доп.точки доступа:
Sorokin, P. B.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Avramov, P. V.; Chernozatonskii, L.A.; Fedorov, D.G.
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Bloch Dynamics of Interacting Cold Atoms [Text] / A. R. Kolovsky, H. J. Korsch // International Seminar and Workshop on Nonlinear Phenomena in Degenerate Quantum Gases, Ourense, Spain April : Conference Abstracts. - 2010. - P46

Доп.точки доступа:
Kolovsky, A.R.; Korsch, H.J.; International Seminar and Workshop on Nonlinear Phenomena in Degenerate Quantum Gases(2010 ; Apr. ; Ourense, Spain)
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    Bloch oscillations of Bose-Einstein condensates: Quantum counterpart of dynamical instability / A. R. Kolovsky, H. J. Korsch, E. M. Graefe // Phys. Rev. A. - 2009. - Vol. 80, Is. 2, DOI 10.1103/PhysRevA.80.023617. - Cited Reference Count: 35. - Гранты: We thank D. Witthaut and F. Trimborn for valuable comments. Support from the Deutsche Forschungsgemeinschaft via the Graduiertenkolleg "Nichtlineare Optik und Ultrakurzzeitphysik" is gratefully acknowledged. - Финансирующая организация: Deutsche Forschungsgemeinschaft . - ISSN 1050-2947
Рубрики:
OPTICAL LATTICE
   ATOMS
Кл.слова (ненормированные):
Bloch dynamics -- Bloch oscillations -- Bogoliubov -- Bose-Einstein condensates -- Chaotic dynamics -- Cold atoms -- Decoherence -- Dinger equation -- Dynamical instabilities -- Equipartition -- Hubbard -- Mean-field -- Optical lattices -- Quantum counterpart -- Quasi-one-dimensional -- Quasimomentum -- Bose-Einstein condensation -- Hamiltonians -- Nonlinear equations -- Steam condensers -- Stability
Аннотация: We study the Bloch dynamics of a quasi-one-dimensional Bose-Einstein condensate of cold atoms in a tilted optical lattice modeled by a Hamiltonian of Bose-Hubbard type. The corresponding mean-field system described by a discrete nonlinear Schrodinger equation can exhibit dynamical (or modulation) instability due to chaotic dynamics and equipartition over the quasimomentum modes. It is shown that these phenomena are related to Bogoliubov's depletion of the Bose-Einstein condensate and a decoherence of the condensate in the many-particle description. Three types of dynamics are distinguished: (i) decaying oscillations in the region of dynamical instability and (ii) persisting Bloch oscillations or (iii) periodic decay and revivals in the region of stability.

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Держатели документа:
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660036, Russia
Tech Univ Kaiserslautern, Fachbereich Phys, D-67653 Kaiserslautern, Germany

Доп.точки доступа:
Kolovsky, A. R.; Коловский, Андрей Радиевич; Korsch, H. J.; Graefe, E. M.
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Gluck, M.
Bloch particle in the presence of dc and ac fields / M. . Gluck, A. R. Kolovsky, H. J. Korsch // Phys. Lett. A. - 1998. - Vol. 249, Is. 5-6. - P. 483-488, DOI 10.1016/S0375-9601(98)00763-4. - Cited References: 21 . - ISSN 0375-9601

РУБ Physics, Multidisciplinary
Рубрики:
DYNAMIC LOCALIZATION
ELECTRONS
ATOMS
Кл.слова (ненормированные):
Wannier-Bloch states -- quantum chaos
Аннотация: In this Letter we study the metastable states of a Bloch particle in the presence of external ac and de fields. For the resonance condition between the period of the driving frequency and the Bloch period, the complex quasi-energies are numerically calculated for two qualitatively different regimes (quasi-regular and chaotic) of the system dynamics. For the chaotic regime an effect of quantum stabilization, which suppresses the classical decay mechanism, is found. This effect is demonstrated to be a kind of quantum phenomenon sensitive to the resonance condition. (C) 1998 Elsevier Science B.V.

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Держатели документа:
Univ Kaiserslautern, Fachbereich Phys, D-67653 Kaiserslautern, Germany
LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Fachbereich Physik, Universitat Kaiserslautern, D-67653 Kaiserslautern, Germany
L.V. Kirensky Institute of Physics, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kolovsky, A. R.; Коловский, Андрей Радиевич; Korsch, H. J.
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10.

Kolovsky, A. R.
Bogoliubov depletion of the fragmented condensate in the bosonic flux ladder / A. R. Kolovsky // Phys. Rev. A. - 2017. - Vol. 95, Is. 3. - Ст. 033622, DOI 10.1103/PhysRevA.95.033622. - Cited References: 31. - The author acknowledges discussions with A. Eckardt, the hospitality of MPIPKS in Dresden, and financial support from Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, and Krasnoyarsk Region Science and Technology Support Fund through Grant No. 16-42-240746. . - ISSN 1050-2947
Кл.слова (ненормированные):
Bosons -- Crystal lattices -- Ladders -- Optical lattices -- Bogoliubov -- Dispersion relations -- Interacting bosons -- Ultracold atoms -- Ground state
Аннотация: We theoretically analyze the ground state of weakly interacting bosons in the flux ladder - the system that has been recently realized by means of ultracold atoms in the specially designed optical lattice [M. Atala, M. Aidelsburger, M. Lohse, J. T. Barreiro, B. Paredes, and I. Bloch, Nat. Phys. 10, 588 (2014)1745-247310.1038/nphys2998]. It is argued that, for the system parameters corresponding to two degenerate minima in the Bloch dispersion relation, the ground state is a fragmented condensate. We study the Bogoliubov depletion of this condensate and discuss the role of boundary conditions. © 2017 American Physical Society.

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Держатели документа:
Kirensky Institute of Physics, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Коловский, Андрей Радиевич
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