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Intrinsic edge asymmetry in narrow zigzag hexagonal heteroatomic nanoribbons causes their subtle uniform curvature / P. V. Avramov [et al.] // J. Phys. Chem. Lett. - 2012. - Vol. 3, Is. 15. - P. 2003-2008, DOI 10.1021/jz300625t. - Cited References: 42. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and the Molecular Spintronics Group for hospitality and fruitful collaboration. D.G.F. thanks Prof. Kazuo Kitaura for many fruitful discussions and the Next Generation SuperComputing Project, Nanoscience Program and Strategic Programs for Innovative Research (MEXT, Japan) for financial support. This work was partially supported by Russian Ministry of Education and Science (Contract No. 16.552.11.7014) (P.B.S.). . - ISSN 1948-7185

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary + Physics, Atomic, Molecular & Chemical + Boron nitride + Density functional theory + Electronic structure + Fluorine + Graphene + Orbital calculations + Quantum chemistry + Silicon carbide
Рубрики:
MOLECULAR-ORBITAL METHOD
   WALLED CARBON NANOTUBES
   GRAPHENE NANORIBBONS
   ELECTRONIC-STRUCTURE
   OPTICAL-TRANSITIONS
   SOLIDS
   BOND
   Aromatic rings
   Conical surfaces
   Finite length
   Fragment molecular orbital methods
   Graphene nanoribbons
   Intrinsic curvature
   Nanoribbons
   Out-of-plane
   Structural stress
Кл.слова (ненормированные):
zigzag nanoribbons -- hexagonal atomic lattices -- fluorine-terminated graphene
Аннотация: The atomic and electronic structure of narrow zigzag nanoribbons with finite length, consisting of graphene terminated by fluorine on one side, hexagonal (h) h-BN, and h-SiC were studied with density functional theory. It is found that the asymmetry of nanoribbon edges causes a uniform curvature of the ribbons due to structural stress in the aromatic ring plane. Narrow graphene nanoribbons terminated with fluorine on one side demonstrate a considerable out-of-plane bend, suggesting that the nanoribbon is a fraction of a conical surface. It is shown that the intrinsic curvature of the narrow nanoribbons destroys the periodicity and results in a systematic cancellation of the dipole moment. The in- and out- of-plane curvature of thin arcs allows their closure in nanorings or cone fragments of giant diameter. Using the fragment molecular orbital method, we optimized the structure of a planar giant arc and a closed ring of h-BN with a diameter of 105 nm.

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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Entani, Shiro
Ohtomo, Manabu
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
[Fedorov, Dmitri G.] Natl Inst Adv Ind Sci & Technol, Nanosyst Res Inst, Tsukuba, Ibaraki 3058568, Japan
[Sorokin, Pavel B.] Technol Inst Superhard & Novel Carbon Mat, Troitsk 142190, Moscow Region, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Fedorov, D. G.; Sorokin, P. B.; Sakai, S.; Entani, S.; Ohtomo, M.; Matsumoto, Y.; Naramoto, H.
}
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Nature of optical properties of GdFe3(BO3)4 and GdFe2.1Ga0.9(BO3)4 crystals and other 3d5 antiferromagnets / A. V. Malakhovskii [et al.] // Eur. Phys. J. B. - 2012. - Vol. 85, Is. 2. - P. 80, DOI 10.1140/epjb/e2012-20953-1. - Cited References: 70. - The work was supported by the Russian Foundation for Basic Researches Grant 12-02-00026 and by Russian President Grant NSh-1044.2012.2. . - ISSN 1434-6028

РУБ Physics, Condensed Matter
Рубрики:
IRON BORATE GDFE3(BO3)4
   D-D TRANSITIONS
   EARTH FERROBORATES RFE3(BO3)4
   ABSORPTION-SPECTRA
   OCTAHEDRAL COMPLEXES
   ELECTRONIC-STRUCTURE
   NEEL TEMPERATURE
   FINE-STRUCTURE
   EXCHANGE
   IONS
Аннотация: Influence of the partial substitution of paramagnetic Fe3+ ions by diamagnetic Ga3+ ions in the trigonal crystal GdFe3 (BO3)4 on its optical and magnetic properties is studied and discussed in connection with problems common for all antiferromagnets containing 3d 5 ions. Polarized optical absorption spectra and linear birefringence of GdFe3 (BO3)4 and GdFe2.1Ga0.9 (BO3)4 single crystals have been measured in the temperature range 85–293 K. Specific heat temperature dependence (2–300 K) and structure of GdFe2.1Ga0.9 (BO3)4 crystal have been also studied. As a result of substitution of 30% Fe to Ga the Neel temperature diminishes from 38 till 16 K, the strong absorption band edge shifts on 860 cm-1 (0.11 eV) to higher energy and the d-d transitions intensity decreases substantially larger than the Fe concentration does. Strong absorption band edge is shown to be due to Mott-Hubbard transitions. Correlation between position of the strong absorption band edge and the Neel temperature of antiferromagnets has been revealed. Properties of the doubly forbidden d-d transitions in the studied crystals and in other antiferromagnets are explained within the framework of the model of the exchange-vibronic pair absorption, which is theoretically analyzed in detail. The model permitted us to determine the connection between parameters of d-d absorption bands (intensity, width and their temperature dependences), on the one hand, and the exchange, spin-orbit and electron-lattice interactions, on the other hand.

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

Доп.точки доступа:
Malakhovskii, A. V.; Малаховский, Александр Валентинович; Sukhachev, A. L.; Сухачев, Александр Леонидович; Vasil'ev, A. D.; Васильев, Александр Дмитриевич; Leont'ev, A. A.; Леонтьев, Андрей Александрович; Kartashev, A. V.; Карташев, Андрей Васильевич; Temerov, V. L.; Темеров, Владислав Леонидович; Gudim, I. A.; Гудим, Ирина Анатольевна
}
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Volkov, N. V.
Spintronics: manganite-based magnetic tunnel structures / N. V. Volkov // Phys. Usp. - 2012. - Vol. 55, Is. 3. - P. 250-269, DOI 10.3367/UFNe.0182.201203b.0263. - Cited References: 91. - This work was supported by the Russian Foundation for Basic Research (grant No. 11-02-00367-a); the program of the Presidium of the RAS, Fundamental Research on Nanotechnologies and Nanomaterials (grant No. 21.1); the program of the Department of Physical Sciences of the RAS "Spin Phenomena in Solid Nanostructures and Spintronics" (grant No. 2.4.4.1); integration projects of the Siberian Branch, RAS, Nos 5 and 134; and the Federal Special Purpose Program "Scientific and Pedagogical Personnel of Innovative Russia" (state contract No. NK-556P_15). . - ISSN 1063-7869

РУБ Physics, Multidisciplinary
Рубрики:
HIGH-FREQUENCY RECTIFICATION
   THIN INSULATING FILM
   COLOSSAL MAGNETORESISTANCE
   GIANT MAGNETORESISTANCE
   ELECTRONIC-STRUCTURE
   SANDWICH STRUCTURES
   SPIN POLARIZATION
   IDENTICAL METALS
   PHASE-SEPARATION
   ROOM-TEMPERATURE
Аннотация: A topical and highly promising aspect of the field of spintronics is the physics involved in the flow of a spin-polarized current through magnetic tunnel structures. This review focuses on manganite-based structures, which are appealing for their high Curie temperature, highly spin-polarized conduction electrons, high chemical stability, and well-developed fabrication technology. Particular emphasis is placed on some novel approaches to studying the tunnel structures, including the use of planar geometry and the application of combined external factors (microwave and optical radiation) to investigate spin-polarized transport.

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Доп.точки доступа:
Волков, Никита Валентинович
}
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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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Coupling of Hubbard fermions with phonons in La2 CuO4: A combined study using density-functional theory and the generalized tight-binding method / E. I. Shneyder [et al.] // J. Alloys Compd. - 2015. - Vol. 648. - P. 258-264, DOI 10.1016/j.jallcom.2015.05.150. - Cited References: 60. - We acknowledge the stimulating discussions with V.V. Val'kov, D.M. Dzebisashvilly, M.M. Korshunov and I.S. Sandalov. E.I.S. and S.G.O. are thankful to the Russian Science Foundation (project No. 14-12-00061) for the support of the research given in Sections 2, 6 and 7. E.E.K. and I.A.N. are thankful to the State Contract No. 0389-2014-0001 and RFBR grant No. 14-02-00065 for the support of the research given in Section 5. Financial support of the research given in Sections 3 and 4 by the Austrian Federal Government (in particular from Bundesministerium fur Verkehr, Innovation und Technologie and Bundesministerium fur Wissenschaft, Forschung und Wirtschaft) represented by Osterreichische Forschungsforderungsgesellschaft mbH and the Styrian and the Tyrolean Provincial Government, represented by Steirische Wirtschaftsforderungsgesellschaft mbH and Standortagentur Tirol, within the framework of the COMET Funding Programme is gratefully acknowledged by C.D. and J.S. . - ISSN 0925-8388

РУБ Chemistry, Physical + Materials Science, Multidisciplinary + Metallurgy & Metallurgical Engineering
Рубрики:
MEAN-FIELD THEORY
   LINEAR-RESPONSE THEORY
   CUPRATE SUPERCONDUCTORS
   ELECTRONIC-STRUCTURE
   CORRELATED SYSTEMS
   LATTICE-DYNAMICS
   BAND-STRUCTURE
   LA2CUO4
   MODEL
   LA2-XSRXCUO4
Кл.слова (ненормированные):
High-temperature superconductivity -- Electron-phonon coupling -- Density-functional theory -- Generalized tight-binding approach
Аннотация: We present results for the electron-phonon interaction of the Γ-point phonons in the tetragonal high-temperature phase of La2 CuO4 obtained from a hybrid scheme, combining density-functional theory (DFT) with the generalized tight-binding approach. As a starting point, eigenfrequencies and eigenvectors for the Γ-point phonons are determined from DFT within the frozen phonon approach utilizing the augmented plane wave + local orbitals method. The so obtained characteristics of electron-phonon coupling are converted into parameters of the generalized tight-binding method. This approach is a version of cluster perturbation theory and takes the strong on-site electron correlations into account. The obtained parameters describe the interaction of phonons with Hubbard fermions which form quasiparticle bands in strongly correlated electron systems. As a result, it is found that the Γ-point phonons with the strongest electron-phonon interaction are the A2u modes (236 cm-1, 131 cm-1 and 476 cm-1). Finally it is shown, that the single-electron spectral-weight redistribution between different Hubbard fermion quasiparticles results in a suppression of electron-phonon interaction which is strongest for the triplet Hubbard band with z oriented copper and oxygen electrons. © 2015 Elsevier B.V. All rights reserved.

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Держатели документа:
Kirensky Institute of Physics SB RAS, Akademgorodok 50, Bld. 38, Krasnoyarsk, Russian Federation
Reshetnev Siberian State Aerospace University, Krasnoyarsk, Russian Federation
Materials Center Leoben Forschung GmbH, Rosegger-Stra?e 18, Leoben, Austria
Institute of Electrophysics UB RAS, Amundsena Str. 106, Yekaterinburg, Russian Federation
Physics Department and IRIS Adlershof, Humboldt-Universita¨t zu Berlin, Zum Großen Windkanal 6, Berlin, Germany

Доп.точки доступа:
Shneyder, E. I.; Шнейдер, Елена Игоревна; Spitaler, J.; Kokorina, E. E.; Nekrasov, I. A.; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Draxl, C.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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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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Aplesnin, S. S.
Magnetoresistance effect in anion-substituted manganese chalcogenides / S. S. Aplesnin, O. B. Romanova, K. I. Yanushkevich // Phys. Status Solidi B. - 2015. - Vol. 252, Is. 8. - P. 1792-1798, DOI 10.1002/pssb.201451607. - Cited References: 35. - This study was supported by the official assignment no. 114090470016. . - ISSN 0370. - ISSN 1521-3951. -

РУБ Physics, Condensed Matter
Рубрики:
MAGNETIC-PROPERTIES
   ELECTRONIC-STRUCTURE
   SOLID-SOLUTIONS
   MnTe
   MnSe
   CONDUCTIVITY
   TRANSITION
Кл.слова (ненормированные):
Electron tunneling -- Magnetic properties -- Magnetoresistance -- Semiconductors
Аннотация: The electric and magnetic properties of anion-substituted antiferromagnetic MnSe1-xTex (0.1≤x≤0.4) semiconductors in the 77-700K temperature range and magnetic fields under 1T are studied. In the MnSe1-xTex solid solutions, negative magnetoresistance in the vicinity of the Néel temperature for x=0.1 and for composition with x=0.2 in the paramagnetic range below 270K is revealed. A dependence of the magnetic susceptibility versus the prehistory of the samples is found. The model of localized spin-polarized electrons with the localization radius depending on the magnetic field is proposed for x=0.1. In the paramagnetic range, the negative magnetoresistance and the behavior of magnetic moment are a result of orbital glass formation.

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Держатели документа:
Kirensky Institute of Physics SB RAS, Akademgorodok 50, Krasnoyarsk, Russian Federation
Siberian State Aerospace University M F Reshetnev, Krasnoyarsky Rabochy Av. 31, Krasnoyarsk, Russian Federation
Scientific-Practical Materials Research Center NAS, P. Brovski Str.19, Minsk, Belarus

Доп.точки доступа:
Romanova, O. B.; Романова, Оксана Борисовна; Янушкевич, Казимир Иосифович; Yanushkevich K. I.; Аплеснин, Сергей Степанович
}
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    Pressure-stimulated synthesis and luminescence properties of microcrystalline (Lu,Y)3Al5O12:Ce3+ garnet phosphors / V. V. Atuchin [et al.] // ACS Appl. Mater. Interfaces. - 2015. - Vol. 7, Is. 47. - P. 26235-26243, DOI 10.1021/acsami.5b08411. - Cited References: 75. - This work was partly supported by the National Natural Science Foundations of China (Grant Nos. 51272242 and 51511130035) and the Russian Foundation for Basic Research (Grant No. 15-52-53080 GFEN_a). V.V.A. was partly supported by the Ministry of Education and Science of the Russian Federation . - ISSN 1944-8244
   Перевод заглавия: Синтез стимулированный давлением и люминесцентные свойства микрокристаллических гранатов (Lu,Y)3Al5O12:Ce3+

РУБ Nanoscience & Nanotechnology + Materials Science, Multidisciplinary
Рубрики:
LASER MASS-SPECTROMETRY
   LIGHT-EMITTING-DIODES
   WHITE-LIGHT
   SINGLE-CRYSTALS
   OPTICAL-PROPERTIES
   ELECTRONIC-STRUCTURE
   VIBRATIONAL PROPERTIES
   PHASE-TRANSITIONS
   PARTICLE-SIZE
   GROWTH
Кл.слова (ненормированные):
synthesis -- pressure -- garnet -- structure -- luminescence -- phosphor
Аннотация: The Lu2.98Ce0.01Y0.01Al5O12 and Y2.99Ce0.01Al5O12 phosphors were synthesized by solid state reaction at temperature 1623 K and pressure 1.5 × 107 Pa in (95% N2 + 5% H2) atmosphere. Under the conditions, the compounds crystallize in the form of isolated euhedral partly faceted microcrystals ∼19 μm in size. The crystal structures of the Lu2.98Ce0.01Y0.01Al5O12 and Y2.99Ce0.01Al5O12 garnets have been obtained by Rietveld analysis. The photoluminescence (PL) and X-ray excited luminescence (XL) spectra obtained at room temperature indicate broad asymmetric bands with maxima near 519 and 540 nm for Y2.99Ce0.01Al5O12 and Lu2.98Ce0.01Y0.01Al5O12, respectively. The light source was fabricated using the powder Lu2.98Ce0.01Y0.01Al5O12 phosphor and commercial blue-emitting n-UV LED chips (λex = 450 nm). It is found that the CIE chromaticity coordinates are (x = 0.388, y = 0.563) with the warm white light emission correlated color temperature (CCT) of 6400 K and good luminous efficiency of 110 lm/W. © 2015 American Chemical Society.

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Держатели документа:
Laboratory of Optical Materials and Structures, Institute of Semiconductor Physics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russian Federation
Functional Electronics Laboratory, Tomsk State University, Tomsk, Russian Federation
Laboratory of Semiconductor and Dielectric Materials, Novosibirsk State University, Novosibirsk, Russian Federation
Analytical Laboratory, Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russian Federation
Department of Natural Sciences, Novosibirsk State University, Novosibirsk, Russian Federation
Department of Applied Physics, Novosibirsk State University, Novosibirsk, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, Khabarovsk, Russian Federation
Laboratory of High Pressure Minerals and Diamond Deposits, Institute of Geology and Mineralogy, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russian Federation
School of Materials Sciences and Engineering, University of Science and Technology Beijing, Beijing, China

Доп.точки доступа:
Atuchin, V. V.; Beisel, N. F.; Galashov, E. N.; Mandrik, E. M.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Yelisseyev, A. P.; Yusuf, A. A.; Xia, Z.
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Effect of external pressure on the normal and superconducting properties of high-Tc cuprates / K. A. Sidorov [et al.] // Phys. Status Solidi B. - 2016. - Vol. 253, Is. 3. - P. 486-493, DOI 10.1002/pssb.201552465. - Cited References: 50. - We are thankful to Dr. M.M. Korshunov for useful discussions. This work was supported by RFBR Grants 13-02-01395, 14-02-00186, grant of Russian President NSh-2886.2014.2, and the Ministry of Education and Science of Russia (SibFU Government Contract for 2014-2016, No. 3085). . - ISSN 0370-1972

РУБ Physics, Condensed Matter
Рубрики:
HYDROSTATIC-PRESSURE
   ELECTRONIC-STRUCTURE
   EXCHANGE INTERACTION
   HEISENBERG-MODEL
   COPPER OXIDES
   FERMI-SURFACE
   SPIN-WAVE
Кл.слова (ненормированные):
cuprates -- electronic structure -- Fermi surface -- Lifshitz transitions -- strongly correlated electrons -- superconducting properties
Аннотация: The pressure effects on the normal state electronic structure, the superexchange interaction, and the critical temperature of d-type superconductivity mediated by magnetic pairing have been studied within the multielectron hybrid scheme LDA+GTB that takes into account electron correlations in CuO2 planes. We have found the changes of the multiband p–d model parameters at 3% compression of different symmetry: (i) hydrostatic, (ii) along the c-axis, and (iii) in a–b plane. We have studied the changes of the Fermi surface under external pressure for different hole doping concentration x. In general, this effect is too small except two critical concentrations xc1≈0.15 and xc2=0.24 where the Lifshitz transitions occur with the change of the Fermi surface topology. In the vicinity of the critical concentration, we have found the giant change of the Fermi surface area up to 100% related to the pressure-induced Lifshitz transition. The effects of pressure on the antiferromagnetic coupling J and the mean-field value of Tc are obtained in a good agreement to experimental data.

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Доп.точки доступа:
Sidorov, K. A.; Сидоров, Кирилл Александрович; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Nikolaev, S. V.; Николаев, Сергей Викторович; Pchelkina, Z. V.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
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10.

    Preparation and characterization of colloidal copper xanthate nanoparticles / Y. Mikhlin [et al.] // New J. Chem. - 2016. - Vol. 40, Is. 4. - P. 3059-3065, DOI 10.1039/c6nj00098c. - Cited References:50. - This research was supported by the Russian Science Foundation grant 14-17-00280. We thank Dr Roberto Felix Duarte (HZB) and bilateral program "German-Russian laboratory at BESSY II" for assistance with the X-ray absorption experiments. . - ISSN 1144-0546. - ISSN 1369-9261
   Перевод заглавия: Получение и исследование коллоидных наночастиц ксантогената меди

РУБ Chemistry, Multidisciplinary
Рубрики:
X-ray-absorption
   Self-assembled monolayers
   Sulfide nanoparticles
   Electronic-structure
   Waste-water
   Complexes
   Flotation
   Spectroscopy
   Adsorption
   Oxidation
Аннотация: Despite the important role of metal xanthates in a number of industrial processes and emerging applications, no attempts have been made to prepare the metal xanthate nanoparticles and to study colloidal solutions of insoluble heavy metal xanthates. Here, we examined the formation of colloidal copper xanthate particles during the reactions of aqueous solutions of cupric sulfate and various potassium xanthates, which occur in flotation and water treatment slurries and can be used to manufacture nanoparticles for materials science (e.g., as precursors for copper sulfide nanoparticles and biomedicine). The products were characterized using UV-vis absorption, dynamic light scattering, zeta potential measurements, transmission electron microscopy (TEM), electron diffraction, Fourier transform infrared spectroscopy, thermogravimetry, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy (XANES). Colloidal copper xanthates with compositions of ROCSSCu (R = ethyl, isopropyl, butyl, isobutyl, and amyl groups), disordered structures and average diameters of 20–80 nm easily formed and aggregated and were stable for at least several hours, especially if excessive xanthate was used. The hydrodynamic diameters of the nanoparticles were smaller at lower temperatures. Dixanthogens, which were produced in the reactions along with ROCSSCu, seemed to promote nanoparticle aggregation and precipitated with the copper xanthate, affecting their thermal decomposition. The TEM micrographs and S K- and Cu K-edge XANES spectra revealed core/shell particle morphologies, likely with Cu(I) bonded to four S atoms in the core and reduced copper coordination in the shell.

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Держатели документа:
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Akad 50-24, Krasnoyarsk 6600036, Russia.
Siberian Fed Univ, Svobodny Pr 79, Krasnoyarsk 660041, Russia.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Akad 50-38, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Mikhlin, Y. L.; Михлин, Юрий Леонидович; Vorobyev, S.; Saikova, S. V.; Сайкова, С. В.; Tomashevich, Y.; Fetisova, O.; Kozlova, S.; Zharkov, S. M.; Жарков, Сергей Михайлович; Russian Science Foundation [14-17-00280]
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