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Kolovsky, A. R.
Landau-Zener tunnelling in 2D periodic structures in the presence of a gauge field: I. Tunnelling rates / A. R. Kolovsky // J. Phys. B. - 2013. - Vol. 46, Is. 14. - Ст. 145301. - P. , DOI 10.1088/0953-4075/46/14/145301. - Cited References: 48. - The authors acknowledge financial support of Russian Academy of Sciences through the SB RAS integration project no. 29 Dynamics of atomic Bose-Einstein condensates in optical lattices and the Russian Foundation for Basic Research (RFBR) project no. 12-02-00094 Tunneling of the macroscopic quantum states. . - ISSN 0953-4075

РУБ Optics + Physics, Atomic, Molecular & Chemical
Рубрики:
OPTICAL BLOCH OSCILLATIONS
   WANNIER-STARK STATES
   MAGNETIC-FIELDS
   NEUTRAL ATOMS
   COLD ATOMS
   LATTICES
   ELECTRONS
   ARRAYS
Аннотация: We study the interband Landau-Zener tunnelling of a quantum particle in the Hall configuration, i.e., in the presence of gauge field (for example, magnetic field for a charged particle) and in-plane potential field (electric field for a charged particle) normal to the lattice plane. The interband tunnelling is induced by the potential field and for the vanishing gauge field is described by the common Landau-Zener theory. We generalize this theory for a nonzero gauge field. The depletion rates of low-energy bands are calculated by using a semi-analytical method of the truncated Floquet matrix.

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Держатели документа:
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Inst Engn Phys & Radio Elect, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Коловский, Андрей Радиевич
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Theoretical study of sorption and diffusion of lithium atoms on the surface of crystalline silicon and inside it / A. A. Kuzubov [et al.] // JETP Letters. - 2013. - Vol. 97, Is. 11. - P. 634-638, DOI 10.1134/S0021364013110088 . - ISSN 0021-3640
Аннотация: The energy of the sorption and diffusion of lithium atoms on the reconstructed (4 ? 2) (100) silicon surface in the process of their transport into near-surface layers, as well as inside crystalline silicon, at various lithium concentrations have been investigated within the density functional theory. It has been shown that single lithium atoms easily migrate on the (100) surface and gradually fill the surface states (T3 and L) located in channels between silicon dimers. The diffusion of lithium into near-surface silicon layers is hampered because of high potential barriers of the transition (1.22 eV). The dependences of the binding energy, potential barriers, and diffusion coefficient inside silicon on distances to the nearest lithium atoms have also been examined. It has been shown that an increase in the concentration of lithium to the Li0.5Si composition significantly reduces the transition energy (from 0.90 to 0.36 eV) and strongly increases (by one to three orders of magnitude) the lithium diffusion rate. В© 2013 Pleiades Publishing, Ltd.

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Публикация на русском языке Теоретическое исследование сорбции и диффузии атомов лития на поверхности и внутри кристаллического кремния. - [S. l. : s. n.]

Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660028, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Popov, Z. I.; Попов, Захар Иванович; Fedorov, A. S.; Федоров, Александр Семенович; Serzhantova, M. V.; Denisov, V. M.; Tomilin, F. N.; Томилин, Феликс Николаевич
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Теоретическое исследование сорбции и диффузии атомов лития на поверхности и внутри кристаллического кремния / А. А. Кузубов [и др.] // Письма в Журн. эксперим. и теор. физ. - 2013. - Т. 97, Вып. 11. - С. 732-736DOI 10.7868/S0370274X13110064
Аннотация: В рамках теории функционала плотности изучены энергия сорбции и диффузия атомов лития по реконструированной (4× 2) поверхности (100) кремния при их переходе в подповерхностные слои, а также внутри кристаллического кремния при различной концентрации лития. Показано, что одиночные атомы лития легко мигрируют по поверхности (100), постепенно заполняя поверхностные состояния (Т3 и L), расположенные в каналах между димерами кремния. Диффузия лития в подповерхностные слои кремния затруднена в связи с высокими потенциальными барьерами перехода (1.22 эВ). Также исследованы зависимости энергии связи, потенциальных барьеров и коэффициента диффузии атомов лития внутри кремния от расстояний до ближайших атомов лития. Показано, что увеличение его концентрации до состава Li0.5Si существенно снижает энергию перехода (с 0.90 до 0.36 эВ) и вызывает значительное (на 1-3 порядка) увеличение скорости диффузии лития.

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Переводная версия Theoretical study of sorption and diffusion of lithium atoms on the surface of crystalline silicon and inside it. - [Б. м. : б. и.]

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

Доп.точки доступа:
Кузубов, Александр Александрович; Kuzubov, A. A.; Елисеева, Наталья Сергеевна; Попов, Захар Иванович; Popov, Z.I.; Федоров, Александр Семенович; Fedorov, A. S.; Сержантова, Мария Викторовна; Денисов, Виктор Михайлович; Томилин, Феликс Николаевич; Tomilin, F. N.
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Vasiliev, A. D.
Crystal structure of hexakis(thiourea)-bis((μ-perchlorato-O,O')- (perchlorato-O)-bismuth) diperchlorate / A. D. Vasiliev, N. N. Golovnev // Russ. J. Coordin. Chem. - 2013. - Vol. 39, Is. 2. - P. 161-164, DOI 10.1134/S1070328413020097 . - ISSN 1070-3284
Кл.слова (ненормированные):
Crystallographic data -- Hydrogen atoms -- Hydrogen bond networks -- IR and Raman spectroscopy -- Space Groups -- Sulfur atoms -- Atoms -- Complex networks -- Hydrogen bonds -- Raman spectroscopy -- Single crystals -- X ray diffraction -- Thioureas
Аннотация: The complex[Bi2(Tu)6(ClO4) 4](ClO4)2 (I) (Tu is thiourea) was synthesized and studied by X-ray diffraction. The crystallographic data of I are: a = 14.205(1) A, b = 13.083(1) A, c = 22.078(2) A, ? = 96.182(1), V = 4079.1(7) A3, space group C2/c, Z = 4. The molecule is located on a twofold axis and consists of the binuclear cation [Bi2(Tu)6(ClO4)4]2+ and two outer-sphere anions Cl 4 -. The Bi-S bond lengths are 2.61-2.62 A. For each terminal and bridging ClO 4 - ion, one Bi-O distance varies from 2.744 to 3.048 3.269 structure contains a hydrogen bond network involving all hydrogen atoms. The IR and Raman spectroscopy data confirm the thiourea coordination by the sulfur atom. В© 2013 Pleiades Publishing, Ltd.

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Публикация на русском языке Васильев, Александр Дмитриевич. Кристаллическая структура диперхлората гексакис(тиомоче-вина)-бис((μ-перхлорато-О,О′)-(перхлрато-О)-висмута) [Текст] / А. Д. Васильев, Н. Н. Головнёв // Координ. химия. - 2013. - Т. 39 № 2. - С. 71-74

Держатели документа:
Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk, Russia

Доп.точки доступа:
Golovnev, N. N.; Головнёв, Николай Николаевич; Васильев, Александр Дмитриевич
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Kolovsky, A. R.
Simulating cyclotron-Bloch dynamics of a charged particle in a 2D lattice by means of cold atoms in driven quasi-1D optical lattices / A. R. Kolovsky // Front. Phys. - 2012. - Vol. 7, Is. 1. - P. 3-7, DOI 10.1007/s11467-011-0202-3. - Cited References: 11. - This work was partially supported by Russian Foundation for Basic Research, grant RFBR-10-02-00171-a. . - ISSN 2095-0462

РУБ Physics, Multidisciplinary
Рубрики:
MAGNETIC-FIELDS
ELECTRONS
Кл.слова (ненормированные):
optical lattice -- Bloch dynamics -- cyclotron oscillations -- cold atoms
Аннотация: Quantum dynamics of a charged particle in a two-dimensional (2D) lattice subject to magnetic and electric fields is a rather complicated interplay between cyclotron oscillations (the case of vanishing electric field) and Bloch oscillations (zero magnetic field), details of which has not yet been completely understood. In the present work we suggest to study this problem by using cold atoms in optical lattices. We introduce a one-dimensional (1D) model which can be easily realized in laboratory experiments with quasi-1D optical lattices and show that this model captures many features of the cyclotron-Bloch dynamics of the quantum particle in 2D square lattices.

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Держатели документа:
[Kolovsky, Andrey R.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Kolovsky, Andrey R.] Siberian Fed Univ, Inst Engn Phys, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Коловский, Андрей Радиевич
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Kolovsky, A. R.
Energetically constrained co-tunneling of cold atoms / A. R. Kolovsky, J. Link, S. Wimberger // New J. Phys. - 2012. - Vol. 14. - Ст. 75002, DOI 10.1088/1367-2630/14/7/075002. - Cited References: 18. - The present project was supported by the Excellence Initiative (Enable Fund of the Faculty of Physics and Astronomy, Heidelberg University). Moreover, SW acknowledges financial support from the DFG through FOR760, the Helmholtz Alliance Program of the Helmholtz Association (contract number HA-216: Extremes of density and temperature: cosmic matter in the laboratory), and by the Heidelberg Graduate School of Fundamental Physics (grant number GSC 129/1) and AK acknowledges support from the Russian Foundation for Basic Research (project number 12-02-000094-a: Tunneling of the macroscopic quantum states) and by the Siberian Branch of RAS (project no. 29: Dynamics of atomic Bose-Einstein condensates in optical lattices). AK is very grateful for the hospitality of the Institute of Theoretical Physics of Heidelberg University. . - ISSN 1367-2630

РУБ Physics, Multidisciplinary
Рубрики:
LATTICE
Аннотация: We study under-barrier tunneling for a pair of energetically bound bosonic atoms in an optical lattice with a barrier. We identify the conditions under which this exotic molecule tunnels as a point particle with the coordinate given by the bound pair center of mass and discuss the atomic co-tunneling beyond this regime. In particular, we quantitatively analyze resonantly enhanced co-tunneling, where two interacting atoms penetrate the barrier with higher probability than a single atom.

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Держатели документа:
[Kolovsky, Andrey R.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Kolovsky, Andrey R.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Link, Julia
Wimberger, Sandro] Univ Heidelberg, Inst Theoret Phys, D-69120 Heidelberg, Germany

Доп.точки доступа:
Link, J.; Wimberger, S.; Коловский, Андрей Радиевич
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Krasnov, P. O.
Interaction of Scandium and Titanium Atoms with a Carbon Surface Containing Five- and Seven-Membered Rings / P. O. Krasnov, N. S. Eliseeva, A. A. Kuzubov // J. Exp. Theor. Phys. - 2012. - Vol. 114, Is. 1. - P. 80-84, DOI 10.1134/S1063776111160059. - Cited References: 25. - We are grateful to the Joint Supercomputer Center, Russian Academy of Sciences, for the possibility of using the computer cluster for our quantum-chemical calculations. This work was supported by the Ministry of Education and Science of the Russian Federation (federal program "Human Capital for Science and Education in Innovative Russia" for 2009-2013). . - ISSN 1063-7761. - ISSN 1090-6509

РУБ Physics, Multidisciplinary
Рубрики:
MOLECULAR-HYDROGEN COMPLEXES
   STORAGE
   NANOTUBES
   TRANSITION
   ENERGY
   TEMPERATURE
   EXCHANGE
   DYNAMICS
   METALS
   C60
Аннотация: The use of carbon nanotubes coated by atoms of transition metals to store molecular hydrogen is associated with the problem of the aggregation of these atoms, which leads to the formation of metal clusters. The quantum-chemical simulation of cluster models of the carbon surface of a graphene type with scandium and titanium atoms has been performed. It has been shown that the presence of five- and seven-membered rings, in addition to six-membered rings, in these structures makes it possible to strongly suppress the processes of the migration of metal atoms over the surface, preventing their clustering.

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Публикация на русском языке Краснов, Павел Олегович. Взаимодействие атомов скандия и титана с углеродной поверхностью, содержащей пятичленные и семичленные кольца [Текст] / П. О. Краснов, Н. С. Елисеева, А. А. Кузубов // Журн. эксперим. и теор. физ. : Наука, 2012. - Т. 141 Вып. 1. - С. 90-95

Держатели документа:
[Krasnov, P. O.
Kuzubov, A. A.] Siberian State Technol Univ, Krasnoyarsk 660049, Russia
[Krasnov, P. O.
Kuzubov, A. A.] Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
[Eliseeva, N. S.
Kuzubov, A. A.] Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Eliseeva, N. S.; Kuzubov, A. A.; Кузубов, Александр Александрович; Краснов, Павел Олегович; Ministry of Education and Science of the Russian Federation
}
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Moiseenko, E. T.
Solid-state synthesis and atomic ordering in thin Cu/Au films (Atomic Ratio, Cu : Au = 3 : 1) / E. T. Moiseenko, R. R. Altunin, S. M. Zharkov // Bull. Russ. Acad. Sci.: Phys. - 2012. - Vol. 76, Is. 10. - P. 1149-1151, DOI 10.3103/S1062873812100073 . - ISSN 1062-8738
Кл.слова (ненормированные):
Atomic ordering -- Atomic ratio -- Bi-layer -- In-situ transmission -- Nano films -- Solid-state synthesis -- Space Groups -- Atoms -- Gold -- In situ processing -- Transmission electron microscopy -- Copper
Аннотация: In situ transmission electron microscopy investigations of the processes of solid-state synthesis and atomic ordering in bilayer Cu/Au nanofilms (atomic ratio, Cu : Au = 3 : 1) are conducted. It is found that solid-state synthesis starts at 170В°C. A Cu 3Au atomic-disordered structure (Fm3m space group; lattice con- stant, a = 3.76 В± 0.01 A) forms at 280В°C. Annealing the film for 1 hour at 380В°C produced a Cu 3AuI (L1 2 type) atomic-ordered superstructure, a Pm-3m space group, and lattice constant, a = 3.76 В± 0.01 a in the bulk of the film.

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Публикация на русском языке Моисеенко, Евгений Тимофеевич. Твердофазный синтез и атомное упорядочение в тонкопленочной системе Cu/Au (атомное соотношение Cu : Au = 3 : 1) [Текст] / Е. Т. Моисеенко, Р. Р. Алтунин, С. М. Жарков // Изв. РАН. Сер. физич. - 2012. - Т. 76 № 10. - С. 1279-1282

Держатели документа:
L.V. Kirensky Institute of Physics, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Altunin, R. R.; Алтунин, Роман Русланович; Zharkov, S. M.; Жарков, Сергей Михайлович; Моисеенко, Евгений Тимофеевич
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Golovnev, N.
Bridging behaviour of the 2-thiobarbiturate anion in its complexes with LiI and NaI / N. Golovnev, M. Molokeev // Acta Crystallographica Section C Crystal Structure Communications. - 2013. - Vol. 69, Pt. 7. - P. 704-708, DOI 10.1107/S0108270113014078 . - ISSN 0108-2701
Кл.слова (ненормированные):
2-thiobarbituric acid -- Coordinated water -- Dihydrates -- Edge sharing -- Hydrogen bonding interactions -- Three-dimensional networks -- Atoms -- Complex networks -- Hydrogen bonds -- Ligands -- Negative ions -- Positive ions -- Three dimensional -- Lithium
Аннотация: The structures of the LiI and NaI salts of 2-thiobarbituric acid (2-sulfanylidene-1-3-diazinane-4,6-dione, H 2TBA) have been studied. μ-Aqua-octaaquabis(μ-2- thiobarbiturato-κ2 O:O′)bis(2-thiobarbiturato-κO) tetralithium(I) dihydrate, [Li4(C4H3N 2O2S)4(H2O)9]·2H 2O, (I), crystallizes with four symmetry-independent four-coordinated LiI cations and four independent HTBA- anions. The structure contains two structurally non-equivalent LiI cations and two non-equivalent HTBA- anions (bridging and terminal). Eight of the coordinated water ligands are terminal and the ninth acts as a bridge between LiI cations. Discrete [Li4(HTBA)4(H2O)9] ·2H2O complexes form two-dimensional layers. Neighbouring layers are connected via hydrogen-bonding interactions, resulting in a three-dimensional network. Poly[μ2-aqua-tetraaqua(μ4-2- thiobarbiturato-κ4 O:O:S:S)(μ2-thiobarbiturato- κ2 O:S)disodium(I)], [Na2(C4H 3N2O2S)2(H2O) 5] n , (II), crystallizes with six-coordinated NaI cations. The octahedra are pairwise connected through edge-sharing by a water O atom and an O atom from the μ4-HTBA- ligand, and these pairs are further top-shared by the S atoms to form continuous chains along the a direction. Two independent HTBA- ligands integrate the chains to give a three-dimensional network. © 2013 International Union of Crystallography.

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Держатели документа:
Siberian State Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Molokeev, M. S.; Молокеев, Максим Сергеевич
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10.

Kolovsky, A. R.
Quantum particle in a parabolic lattice in the presence of a gauge field / A. R. Kolovsky, F. Grusdt, M. Fleischhauer // Phys. Rev. A. - 2014. - Vol. 89, Is. 3. - Ст. 33607, DOI 10.1103/PhysRevA.89.033607. - Cited References: 22. - A.K. acknowledge the hospitality and financial support of TU Kaiserslatern, where this work was completed. F.G. was supported by a fellowship through the Excellence Initiative (DFG/GSC 266). . - ISSN 1050-2947. - ISSN 1094-1622

РУБ Optics + Physics, Atomic, Molecular & Chemical
Рубрики:
TOPOLOGICAL EDGE STATES
OPTICAL LATTICES
ATOMS
Аннотация: We analyze the eigenstates of a two-dimensional lattice with additional harmonic confinement in the presence of an artificial magnetic field. While the softness of the confinement makes a distinction between bulk and edge states difficult, the interplay of harmonic potential and lattice leads to a different classification of states in three energy regions: In the low-energy regime, where lattice effects are small, all states are transporting topologically nontrivial states. For large energies above a certain critical value, the periodic lattice causes localization of all states through a mechanism similar toWannier-Stark localization. In the intermediate energy regime transporting, topologically nontrivial states coexist with topologically trivial countertransporting chaotic states. The character of the eigenstates, in particular their transport properties, are studied numerically and are explained using a semiclassical analysis.

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Держатели документа:
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Univ Kaiserslautern, Dept Phys, D-67663 Kaiserslautern, Germany
Univ Kaiserslautern, Res Ctr OPTIMAS, D-67663 Kaiserslautern, Germany
Grad Sch Mat Sci Mainz, D-67663 Kaiserslautern, Germany

Доп.точки доступа:
Grusdt, F.; Fleischhauer, M.; Коловский, Андрей Радиевич; TU Kaiserslatern; [DFG/GSC 266]
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11.

    Low-temperature synthesis and structural properties of ferroelectric K 3WO3F3 elpasolite / V. V. Atuchin [et al.] // Chem. Phys. Lett. - 2010. - Vol. 493, Is. 1-3. - P. 83-86, DOI 10.1016/j.cplett.2010.05.023. - Cited References: 37 . - ISSN 0009-2614
Рубрики:
PEROVSKITE-LIKE OXYFLUORIDES
   CORE-LEVEL SPECTROSCOPY
   PHASE-TRANSITIONS
   SOLID-STATE
   ELECTRON-DIFFRACTION
   DIFFUSE-SCATTERING
   RHEED ANALYSIS
   POLAR
   BEHAVIOR
   (NH4)(3)TIOF5
Кл.слова (ненормированные):
Chemical synthesis -- Elpasolite -- Ferroelectric phase transition -- Fluorine atoms -- Low temperature synthesis -- Low temperatures -- Oxyfluorides -- Partial ordering -- Room temperature -- SEM -- Space Groups -- Structure parameter -- XRD -- Chemical properties -- Ferroelectric materials -- Ferroelectricity -- Fluorine -- Oxygen -- Phase transitions -- Rietveld method -- Single crystals -- Synthesis (chemical) -- X ray photoelectron spectroscopy -- X ray powder diffraction -- Scanning electron microscopy
Аннотация: Low-temperature ferroelectric G2 polymorph of K3WO 3F3 has been prepared by chemical synthesis. Structural and chemical properties of the final product have been evaluated with X-ray powder diffraction (XRD), scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). Structure parameters of G2-K 3WO3F3 are refined by the Rietveld method from XRD data measured at room temperature (space group Cm, Z = 2, a = 8.7350(3), b = 8.6808(5), c = 6.1581(3), ? = 135.124(3), V = 329.46(3) 3; RB = 2.47%). Partial ordering of oxygen and fluorine atoms has been found over anion positions. Mechanism of ferroelectric phase transition in A2BMO3F3 oxyfluorides is discussed. В© 2010 Elsevier B.V. All rights reserved.

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Держатели документа:
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090, Russian Federation
Laboratory of Nanolithography and Nanodiagnostics, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090, Russian Federation
Laboratory of Physical Principles for Integrated Microelectronics, Institute of Semiconductor Physics, SB RAS, Novosibirsk 630090, Russian Federation
Laboratory of Crystal Physics, Institute of Physics, SB RAS, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Atuchin, V. V.; Gavrilova, T. A.; Kesler, V. G.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Aleksandrov, K. S.; Александров, Кирилл Сергеевич
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12.

Arkhipkin, V. G.
Induction of the maximum Raman coherence in an extended medium through fractional adiabatic passage / V. G. Arkhipkin, I. V. Timofeev // Opt. Spectrosc. - 2006. - Vol. 100, Is. 3. - P. 433-436, DOI 10.1134/S0030400X06030210. - Cited References: 24 . - ISSN 0030-400X

РУБ Optics + Spectroscopy
Рубрики:
POPULATION TRANSFER
LASER-PULSES
ATOMS
Аннотация: The effect of fractional stimulated Raman adiabatic passage in an optically dense medium of three-level Lambda atoms is shown to result in the maximum coherence on the Raman transition on a length of the medium that considerably exceeds the length of linear resonant absorption. The general case of unequal oscillator strengths of the adjacent transitions is analyzed. The results are of interest for coherent anti-Stokes Raman spectroscopy with delayed pulses.

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Timofeev, I. V.; Тимофеев, Иван Владимирович; Архипкин, Василий Григорьевич
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13.

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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14.

    Теоретическое исследование внедрения атомов лития в кремний / Н. С. Михалева [и др.] // Вестник СибГАУ. - 2015. - Т. 16, № 2. - С. 456-463. - Библиогр.: 55 . - ISSN 1816-9724
   Перевод заглавия: Theoretical study of lithium atoms penetration into silicon
Кл.слова (ненормированные):
ДИФФУЗИЯ -- ЛИТИЙ -- КРЕМНИЙ -- DFT -- DIFFUSION -- LITHIUM -- SILICON
Аннотация: Рассматривается процесс диффузии атомов лития в приповерхностные слои кремния (001). Расчеты выполнялись в рамках теории функционала плотности. Показано, что при малой концентрации лития на реконструированной поверхности кремния (001) энергия связи в подповерхностном слое ниже, чем на поверхности, что препятствует диффузии лития внутрь кристалла. Подобная ситуация существенно не меняется при увеличении температуры. Анализ частот перескока одиночных атомов лития с поверхности в приповерхностные слои показал, что в случае малых концентраций миграция атомарного Li будет осуществляться практически по одному пути реакции (из положения L-состояния, в котором литий находится в канале между димерами). При концентрации лития в два монослоя, наоборот, диффузия в подповерхностные слои становится более предпочтительна. Поскольку при достижении концентрации в один монослой происходит изменение симметрии димеров, диффузия лития внутрь кристалла также облегчается вследствие увеличения плотности положений в каналах между димерами. Таким образом, результат моделирования позволил объяснить причину экспериментального факта затруднения диффузии лития при прохождении через данную поверхность и определить пути возможной модификации поверхности, которая должна увеличить энергию связи атомов лития в приповерхностных состояниях при низких степенях заполнения им поверхности.
The article deals with a theoretical investigation of lithium diffusion through silicon (001) surface within density functional theory formalism. It was shown that it is more energetically favorable for dilute lithium atoms to stay atop fully-relaxed silicon (001) surface than beneath it. This fact hampers the diffusion into the silicon crystal and the situation doesn't change significantly with increase in temperature. The frequencies of lithium atom hopping from the surface to the subsurface layers of silicon crystal were estimated. The analysis of frequencies for different transition paths indicates that in the case of dilute concentration Li atoms are likely to migrate through the surface from one type of sites (site L-located in channels between silicon dimers). With increasing of lithium concentration up to 1 monolayer and further, the silicon (001) surface swaps the asymmetric dimers reconstruction model for symmetric, leading to doubling of number of the sites in between silicon dimers. After the concentration reaches 2 monolayers, the binding energy of Li atoms on the surface becomes less than binding energy beneath the surface, so the diffusion turns to be thermodynamically allowed. As a result of the investigation, the ab-initio modeling puts light on the cause of experimentally observed decelerated lithium diffusion through silicon (001) surface and delivers an opportunity to determine possible techniques for surface modification, which will increase lithium atom binding energies in sites beneath silicon surface at low lithium concentrations.

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Сибирский федеральный университет, Институт цветных металлов и материаловедения
Институт физики им. Л. В. Киренского СО РАН

Доп.точки доступа:
Михалева, Н. С.; Mikhaleva, N. S.; Кузубов, Александр Александрович; Kuzubov, A. A.; Попов, Захар Иванович; Popov, Z. I.; Еремина, А. Д.; Eremina, A. D.; Высотин, Максим Александрович; Visotin, M. A.
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15.

Study of interaction between transition metal atoms and bigraphene monovacancy by means of quantum chemistry / A. A. Kuzubov [et al.] // Comput. Mater. Sci. - 2016. - Vol. 112, Part A. - P. 269-275, DOI 10.1016/j.commatsci.2015.11.002. - Cited References: 39. - The authors would like to thank Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and L.V. Kirensky Institute of Physics of SB RAS, Krasnoyarsk, for providing the access to their supercomputers. This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1500.2014/K). . - ISSN 0927-0256

РУБ Materials Science, Multidisciplinary
Рубрики:
INITIO MOLECULAR-DYNAMICS
   MASSLESS DIRAC FERMIONS
   GRAPHENE
   VACANCIES
   POINTS
   GAS
Кл.слова (ненормированные):
Bigraphene -- Spintronics -- Transition metal -- Adsorption -- Migration
Аннотация: First-row transition metal atoms adsorption on bigraphene monovacancy was studied within the framework of DFT in periodic boundary conditions. Electronic and magnetic properties of composites were analyzed and their potential utilization in spintronics was discussed. Barriers of metal atoms migration from bigraphene surface to the interlayer space through the vacancy were estimated in order to consider both thermodynamic and kinetic aspects of composites experimental preparation. Formation of metal atoms inner-sorbed on bigraphene was found to demand harsh synthesis conditions; whereas outer-sorbed composites demonstrate significantly higher degree of spin polarization which makes them perspective for usage in spintronic devices. © 2015 Elsevier B.V.

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

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

Kolovsky, A. R.
Quantum phase transitions in two-dimensional tilted optical lattices / A. R. Kolovsky // Phys Rev A. - 2016. - Vol. 93, Is. 3. - Ст. 033626, DOI 10.1103/PhysRevA.93.033626. - Cited References: 19. - The author acknowledges fruitful discussions with M. Fleischhauer and F. Grusdt; the hospitality of the University of Kaiserslautern, where a part of this work was conducted; and financial support from Russian Foundation for Basic Research through Project No. 15-02-00463, Wannier-Stark states and Bloch oscillations of a quantum particle in a generic two-dimensional lattice. . - ISSN 1050-2947

РУБ Optics + Physics, Atomic, Molecular & Chemical
Рубрики:
Atoms
Аннотация: We discuss the quantum phase transition between the Mott-insulator state and the density-wave state of cold Bose atoms in a two-dimensional (2D) square lattice as the lattice is adiabatically tilted along one of its primary axes. It is shown that a small misalignment of the tilt drastically changes the result of the adiabatic passage and, instead of the density-wave state, one obtains a disordered state. An intrinsic relation of the problem to Bloch oscillations of hard-core bosons in a 2D lattice is illuminated. © 2016 American Physical Society.

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Kirensky Institute of Physics, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Коловский, Андрей Радиевич
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17.

Kolovsky, A. R.
Wannier-Stark states and Bloch oscillations in non-trivial 2D lattices & Quantum phase transition from the Mott-insulator state of cold atoms to the density-wave state in tilted 2D optical lattices / A. R. Kolovsky // Программа Всероссийской конференции "Физика ультрахолодных атомов". - Новосибирск, 2015

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Доп.точки доступа:
Коловский, Андрей Радиевич; "Физика ультрахолодных атомов", Всероссийская конференция(2015 ; дек. ; 21-22 ; Новосибирск)"Physics of ultra-cold atoms", Conference(2015 ; Dec. ; 21-22 ; Novosibirsk); Институт автоматики и электрометрии Сибирского отделения РАН; Институт лазерной физики Сибирского отделения РАН; Институт физики полупроводников им. А.В. Ржанова Сибирского отделения РАН; Новосибирский государственный университет
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18.

Kolovsky, A. R.
Edge-induced Bloch oscillations and ordinary conductivity in the presence of a gauge field / A. R. Kolovsky // Topological effects and synthetic gauge/magnetic fields for atoms and photons. - Zagreb, 2015. - С. 28
Аннотация: We consider the dynamics of a quantum particle in a finite along the x-direction square lattice in the presence of a normal to the lattice plane ‘magnetic’ field and an in-plane ‘electric’ field aligned with the y-axis. For a vanishing magnetic field this dynamics would be common Bloch oscillations where the particle oscillates in the y-direction with an amplitude inverse proportional to the electric field. We show that a non-zero magnetic field crucially modifies this dynamics. Namely, the new Bloch oscillations consist of time intervals where the particle moves with constant velocity in the x-direction intermitted by intervals where it is accelerated or decelerated along the lattice edges. Next we address this dynamics in the presence of an inelastic scattering process. We show that the system enters a steady regime with the stationary current which is not uniform across the sample: for a weak electric field (linear response regime) it is localized at the lattice edge while for a strong field it extends inside the sample. A semi-analytical method for calculating the stationary current is presented. Figure 3.3: Total stationary current as the function of an electric field for two samples of different width. In the linear response regime the current is due to the edge states and, hence, is independent of the sample width.

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Коловский, Андрей Радиевич; Topological effects and synthetic gauge/magnetic fields for atoms and photons, Workshop(2015 ; 29 Sept.-1 Oct. ; Zagreb, Croatia)
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19.

Kolovsky, A. R.
Quantum phase transition from the Mott-insulator state of cold atoms to the density-wave state in tilted 2D optical lattices / A. R. Kolovsky // Excited-state quantum phase transitions : program. - 2015
Аннотация: In 1D optical lattices the above quantum phase transition, driven by the lattice tilt, was predicted in Ref. [1] and studied experimentally in Ref. [2]. We theoretically analyze this transition in a tilted 2D square lattice where we have one additional parameter – orientation of a static field with respect to primary axes of the lattice. It is shown that the case where the static field is aligned with one of the primary axis (which is naively expected to be the best choice) contains intrinsic instability which makes impossible the formation of an ordered state. However, the ordered state can be obtained for other field orientations. The optimal strategy for producing the density-wave state is discussed. [1] S.Sachdev, K.Sengupta, and S.M.Girvin, Mott insulators in strong electric fields, Phys. Rev. B 66, 075128 (2002). [2] J.Simon, W.S.Bakr, R.Ma, M.E.Tai, P.M.Preiss, and M.Greiner, Quantum simulation of antiferromagnetic spin chains in an optical lattices, Nature (London) 472, 307 (2011).

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Доп.точки доступа:
Коловский, Андрей Радиевич; "Excited-state quantum phase transitions", International workshop(2015 ; Sept. ; 21-25 ; Trento, Italy)European Centre for Theoretical Studies in Nuclear Physics and Related Areas(Trento, Italy)
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20.

Kolovsky, A. R.
Edge-induced Bloch oscillations and ordinary conductivity in the presence of a gauge field / A. R. Kolovsky // Topological effects and synthetic gauge/magnetic fields fo atoms and fotons : book of abstracts. - Zagreb, 2015. - С. 28

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Доп.точки доступа:
Коловский, Андрей Радиевич; Workshop on topological effects and synthetic gauge/magnetic fields fo atoms and fotons(2015 ; 29 Sept.-1 Oct. ; Zagreb, Croatia)University of Zagreb
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