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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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11.

Giant red shift of the absorption spectra due to nonstoichiometry in GdCoO3–δ / S. G. Ovchinnikov [et al.] // JETP Letters. - 2016. - Vol. 103, Is. 3. - P. 161-166, DOI 10.1134/S0021364016030115. - Cited References:40. - This work was supported 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), by the Presidium of Russian Academy of Sciences (Program 34), by the Russian Foundation for Basic Research (project nos. 16-02-00507, 16-02-00273, 16-02-00098, and 14-02-00186), and by Internationale Buro, Bundesministerium fur Bildung und Forschung (BMBF, grant no. 05K12GU2). . - ISSN 0021-3640. - ISSN 1090-6487

РУБ Physics, Multidisciplinary
Рубрики:
TRANSITION-METAL COMPOUNDS
   TOTAL-ENERGY CALCULATIONS
   AUGMENTED-WAVE METHOD
   ELECTRONIC-STRUCTURE
   MAGNETIC-PROPERTIES
   SPIN TRANSITION
   BAND-GAPS
   BASIS-SET
   LaCoO3
   OXIDES
Аннотация: The GdCoO3–δ perovskite is a semiconductor with the energy gap Eg ≈ 0.5 eV from electrical transport measurements. It reveals unusual optical absorption spectra without transparency window expected for semiconductors. Instead we have measured the narrow transmittance peak at the photon energy ε0 = 0.087 eV. To reconcile the transport and optical data we have studied the effect of oxygen vacancies on the electronic structure of the GdCoO3–δ. We have found that oxygen vacancies result in the in-gap states inside the charge-transfer energy gap of the GdCoO3. It is a multielectron effect due to strong electron correlations forming the electronic structure of the GdCoO3–δ. These in-gap states decrease the transparency window and result in a narrow absorption minimum. The predicted temperature dependence of the absorption spectra has been confirmed by our measurements.

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Публикация "на русском языке" Giant red shift of the absorption spectra due to nonstoichiometry in GdCoO3–δ [Текст] / S. G. Ovchinnikov [и др.] // Письма в Журн. эксперим. и теор. физ. : Наука, 2016. - Т. 103 Вып. 3-4. - С. 177-183

Держатели документа:
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Siberian State Technol Univ, Krasnoyarsk 660049, Russia.

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Orlov, Yu. S.; Орлов, Юрий Сергеевич; Kuzubov, A. A.; Кузубов, Александр Александрович; Dudnikov, V. A.; Дудников, Вячеслав Анатольевич; Sokolov, A. E.; Соколов, Алексей Эдуардович; Zabluda, V. N.; Заблуда, Владимир Николаевич; Naumov, S. B.; Shestakov, N. P.; Шестаков, Николай Петрович; Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools [NSh-2886.2014.2]; Presidium of Russian Academy of Sciences [34]; Russian Foundation for Basic Research [16-02-00507, 16-02-00273, 16-02-00098, 14-02-00186]; Internationale Buro, Bundesministerium fur Bildung und Forschung (BMBF) [05K12GU2]
}
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12.

Kim, J.
Charge transfer and Mott-Hubbard excitations in FeBO3: An Fe K-edge resonant inelastic x-ray scattering study / J. . Kim, Y. . Shvyd'ko, S. G. Ovchinnikov // Phys. Rev. B. - 2011. - Vol. 83, Is. 23. - Ст. 235109, DOI 10.1103/PhysRevB.83.235109. - Cited References: 67. - Yu.Sh. acknowledges the long-standing effort of his colleagues from the IXS Collaborative Design Team in building MERIX instrument at the XOR-IXS 30-ID beamline at the APS, in particular, J. Hill, S. Coburn (BNL), C. Burns (WMU), E. Alp, T. Toellner, and H. Sinn (APS). He is also indebted to R. Khachatryan (APS), M. Wieczorek (APS), and A. Said (APS) for the help in manufacturing the Ge(620) analyzer. P. Siddons (BNL) is acknowledged for building the microstrip detector for the MERIX spectrometer. The help of the XOR-IXS 30-ID beamline personnel at the Advanced Photon Source: T. Roberts, A. Said, and M. Upton are greatly appreciated. Use of the Advanced Photon Source was supported by the US DOE, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. S.O. acknowledges Russian Academy of Science Physical Department program 5.7 "Strongly correlated electrons," RFFI Grant No. 09-02-00171, RFFI Grant No. 10-02-00251, and the Siberian-Ural integration Project No. 40. . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
TRANSITION-METAL COMPOUNDS
   ELECTRONIC-STRUCTURE
   OPTICAL-PROPERTIES
   ABSORPTION-SPECTRA
   EMISSION SPECTRA
   FERROMAGNET
   DEPENDENCE
   COMPLEXES
   RAMAN
Аннотация: Momentum-resolved resonant inelastic x-ray scattering (RIXS) spectroscopy has been carried out successfully at the Fe K-edge for the first time. The RIXS spectra of a FeBO3 single crystal reveal a wealth of information on similar or equal to 1-10 eV electronic excitations. The IXS signal resonates when the incident photon energy approaches the pre-edge (1s-3d) and the main-edge (1s-4p) of the Fe K-edge absorption spectrum. The RIXS spectra measured at the pre-edge and the main-edge show quantitatively different dependences on the incident photon energy, momentum transfer, photon polarization, and temperature. We present a multielectron analysis of the Mott-Hubbard (MH) and charge transfer (CT) excitations, and calculate their energies. Electronic excitations observed in the pre-edge and main-edge RIXS spectra are interpreted as MH and CT excitations, respectively. We propose the electronic structure around the chemical potential in FeBO3 based on the experimental data.

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Держатели документа:
[Kim, Jungho
Shvyd'ko, Yuri] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA
[Ovchinnikov, S. G.] Russian Acad Sci, Kirensky Inst, Siberian Div, Krasnoyarsk 660036, Russia
[Ovchinnikov, S. G.] Reshetnev Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
ИФ СО РАН
Advanced Photon Source, Argonne National Laboratory, Argonne, IL 60439, United States
Kirensky Institute, Siberian Division, Russian Academy of Sciences, 660036, Krasnoyarsk, Russian Federation
Reshetnev Siberian State Aerospace University, 660014, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Shvyd'ko, Y.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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13.

Ovchinnikov, S. G.
Effect of spin crossovers on the Mott-Hubbard transition at high pressures / S. G. Ovchinnikov // J. Exp. Theor. Phys. - 2008. - Vol. 107, Is. 1. - P. 140-146, DOI 10.1134/S1063776108070145. - Cited References: 19. - The author is grateful to D. Homsky, G. Sawatzky, and M. Haverkort for fruitful discussions of results. This study was supported by the Russdian Foundation for Basic Research ( project no. 07-02-00226) and the Presidium of the Russian Academy of Sciences ( Program "Quantum Macrophysics"). This study was initiated during the author's work at the Kavli Institute for Theoretical Physics (University of California, Santa Barbara, USA) and supported by the NSF ( grant no. PHY05-51164). . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
NARROW ENERGY BANDS
   ELECTRONIC-STRUCTURE
   MAGNETIC COLLAPSE
   METAL COMPOUNDS
   FEBO3
   SPECTRA
   GAPS
Кл.слова (ненормированные):
High pressures -- Mott Hubbard transitions -- Spin crossovers -- Spin dynamics
Аннотация: The effect of spin crossovers in d (n) terms on the effective Hubbardparameter (U(eff)) determining the gap between the lower and upper Hubbard bands is analyzed using a many-electron approach to describe the electron structure of Mott insulators. A new mechanism of the insulator-metal transition is established for d(5) ions, which is related to a decrease in U(eff) caused by spin crossover. For other ions, the U (eff) value is either independent of pressure (d(2), d(4), d(7)) or it exhibits nonmonotonic growth (d(3), d(6), d(8)).

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Публикация на русском языке Овчинников, Сергей Геннадьевич. Влияние спиновых кроссоверов на переход Мотта-Хаббарда при высоких давлениях [Текст] / С. Г. Овчинников // Журн. эксперим. и теор. физ. - 2008. - Т. 134 Вып. 1. - С. 172-178

Держатели документа:
[Ovchinnikov, S. G.] Russian Acad Sci, Siberian Branch, Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Ovchinnikov, S. G.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Овчинников, Сергей Геннадьевич
}
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14.

Another mechanism for the insulator-metal transition observed in Mott insulators / A. G. Gavriliuk [et al.] // Phys. Rev. B. - 2008. - Vol. 77, Is. 15. - Ст. 155112, DOI 10.1103/PhysRevB.77.155112. - Cited References: 26 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-STRUCTURE
   SPIN TRANSITION
   HIGH-PRESSURES
   GDFE3(BO3)(4)
Аннотация: The two widely accepted mechanisms of the insulator-metal Mott-Hubbard transitions which have been considered up until now are driven by the band-filling or bandwidth effects. We found a different mechanism of the Mott-Hubbard insulator-metal transition, which is controlled instead by the changes in the Mott-Hubbard energy U. In contrast to the changes in the bandwidth W in the "bandwidth control" scenario or to the variations of the band-filling n parameter in the "band-filling" scenario, a dramatic decrease in the Mott-Hubbard energy U plays the key role in this mechanism. We have experimentally observed this type of the insulator metal transition in the transition metal oxide BiFeO(3). The decrease in the Mott-Hubbard energy is caused by the high-spin-low-spin crossover in the electronic d shell of 3d transition metal ion Fe(3+) with d(5) configuration under high pressure. The pressure-induced spin crossover in BiFeO(3) was investigated and confirmed by synchrotron x-ray diffraction, nuclear forward scattering, and x-ray emission methods. The insulator-metal transition at the same pressures was found by the optical absorption and dc resistivity measurements.

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Держатели документа:
[Gavriliuk, Alexander G.
Struzhkin, Viktor V.] Carnegie Inst Washington, Geophys Lab, Washington, DC 20015 USA
[Gavriliuk, Alexander G.
Lyubutin, Igor S.] Russian Acad Sci, Inst Crystallog, Moscow 119333, Russia
[Gavriliuk, Alexander G.] RAS, Inst High Pressure Phys, Moscow 142190, Russia
[Ovchinnikov, Sergey G.] Russian Acad Sci, Siberian Div, Inst Phys, Krasnoyarsk 660036, Russia
[Ovchinnikov, Sergey G.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Hu, Michael Y.
Chow, Paul] HPCAT, Argonne, IL 60439 USA
[Hu, Michael Y.
Chow, Paul] ANL, APS, Carnegie Inst Washington, Argonne, IL 60439 USA
ИФ СО РАН
Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015, United States
Institute of Crystallography, Russian Academy of Sciences, Leninsky Prospekt 59, Moscow 119333, Russian Federation
Institute for High Pressure Physics, RAS, Troitsk, 142190, Russian Federation
Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Siberian Federal University, Krasnoyarsk 660041, Russian Federation
HPCAT, Carnegie Institution of Washington, APS, Argonne, IL 60439, United States

Доп.точки доступа:
Gavriliuk, A. G.; Struzhkin, V. V.; Lyubutin, I. S.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Hu, M. Y.; Chow, P.
}
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15.

Aplesnin, S. S.
Effect of bond fluctuations on the transport properties of manganites and nickelates / S. S. Aplesnin // J. Exp. Theor. Phys. - 2007. - Vol. 104, Is. 5. - P. 766-774, DOI 10.1134/S1063776107050111. - Cited References: 26 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
NEUTRON-DIFFRACTION
   CHARGE DISPROPORTIONATION
   ELECTRONIC-STRUCTURE
   MAGNETIC ORDER
   TRANSITIONS
   PEROVSKITES
   PRNIO3
   GAP
Кл.слова (ненормированные):
Crystal structure -- Manganites -- Optimization -- Thermal conductivity -- Thermal effects -- Bond fluctuations -- Nickelates -- Orthorhombic crystal structure -- Nickel compounds
Аннотация: For the manganites RMnO(3) (R = La, Pr, Nd), a mechanism is proposed to explain the anomalous temperature dependences of the kinetic coefficients, resistivity, and thermoelectric power during the transition from the pseudocubic O to the orthorhombic O' crystal structure. The contributions of the bending and stretching modes of the octahedron to the formation of thermal-conductivity maxima and to the deviation from the linear dependence of ln(rho/T) on 1/T at low temperatures have been estimated. In nickelates, the metal-insulator transition is caused by lattice-polaron pinning by the stretching mode of the octahedron, and the low-temperature anomaly of the thermal conductivity is related to electron scattering by the bending mode of the octahedron.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Reshetnev Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Reshetnev Siberian State Aerospace University, Krasnoyarsk, 660014, Russian Federation

Доп.точки доступа:
Аплеснин, Сергей Степанович
}
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16.

Optical transitions in GdFe3(BO3)(4) and FeBO3 under high pressures / A. G. Gavriliuk [et al.] // J. Phys.: Condens. Matter. - 2005. - Vol. 17: 2nd International Symposium on Physics of Solids Under High Presure Using Nuclear Probes (JUL 22-25, 2004, Cologne, GERMANY), Is. 48. - P. 7599-7604, DOI 10.1088/0953-8984/17/48/011. - Cited References: 8 . - ISSN 0953-8984

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-STRUCTURE
Кл.слова (ненормированные):
Band structure -- Coulomb blockade -- High pressure effects -- Iron compounds -- Magnetic moments -- Mathematical models -- Optical properties -- Relaxation processes -- Coulomb correlations -- Electron correlations -- Insulator-semiconductor transitions -- Optical transitions -- Gadolinium compounds
Аннотация: The optical properties of GdFe3(BO3)(4) under high pressures have been investigated experimentally and theoretically, and the results are compared with the properties of FeBO3. A model of the GdFe3(BO3)(4) band structure is derived within the multielectron model taking into account the strong electron correlations. Crossover of the Fe3+ ion high-spin and low-spin states, collapse of the magnetic moment, the relaxation Coulomb correlations, and insulator-semiconductor transition are predicted. Optical transitions in GdFe3(BO3)(4) and FeBO3 under high pressures were discovered.

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Держатели документа:
RAS, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
RAS, Inst Crystallog, Moscow 119333, Russia
RAS, Inst High Pressure Phys, Troitsk 142190, Russia
ИФ СО РАН
Institute of Crystallography, RAS, 119333, Moscow, Russian Federation
Institute for High Pressure Physics, RAS, 142190, Troitsk, Russian Federation
L V Kirensky Institute of Physics, Siberian Branch, RAS, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Gavriliuk, A. G.; Kharlamova, S. A.; Lyubutin, I. S.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Potseluyko, A. M.; Trojan, I. A.; Zabluda, V. N.; Заблуда, Владимир Николаевич
}
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17.

Prediction of the in-gap states above the top of the valence band in undoped insulating cuprates due to the spin-polaron effect / S. G. Ovchinnikov [et al.] // J. Phys.: Condens. Matter. - 2004. - Vol. 16, Is. 8. - P. L93-L100, DOI 10.1088/0953-8984/16/8/L04. - Cited References: 25 . - ISSN 0953-8984

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-STRUCTURE
   LA2-XSRXCUO4
   MODEL
   ANTIFERROMAGNETISM
   SPECTRA
   OXIDES
Кл.слова (ненормированные):
Quasiparticle band structure -- Spin-polaron effect -- Antiferromagnetic materials -- Approximation theory -- Doping (additives) -- Electronic structure -- Hamiltonians -- Insulation -- Magnetic fields -- Strontium compounds -- Thermal effects -- Lanthanum compounds
Аннотация: In the framework of the generalized tight binding method we have calculated the quasiparticle band structure and the spectral functions of the undoped cuprates such as La2CuO4, Sr2CUO2Cl2 etc. Due to spin fluctuations the in-gap state appears above the top of the valence band in the undoped antiferromagnetic insulator similar to in-gap states induced by hole doping. In the ARPES experiments the in-gap states can be detected as weak low energy satellites.

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Держатели документа:
Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
L V Kirensky Institute of Physics, Siberian Branch, Russian Academy of Science, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Borisov, A. A.; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Korshunov, M. M.; Коршунов, Максим Михайлович
}
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18.

Strong spin triplet contribution of the first removal state in the insulating regime of Bi2Sr2Ca1-xYxCu2O8+delta / C. . Janowitz [et al.] // JETP Letters. - 2004. - Vol. 80, Is. 11. - P. 692-696, DOI 10.1134/1.1862796. - Cited References: 18 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
Рубрики:
ELECTRONIC-STRUCTURE
   APICAL OXYGEN
   MODEL
   SUPERCONDUCTIVITY
   ONSET
Аннотация: The experimental dispersion of the first removal state in the insulating Bi2Sr2Ca1 - xYxCu2O8 + delta regime is found to differ significantly from that of other parent materials: oxyclorides and La2CuO4. For Y contents of 0.92 greater than or equal to x greater than or equal to 0.55 due to nonstoichiometric effects in the Bi-O layers, the hole concentration in the CuO2 layers is almost constant and, on the contrary, the crystal lattice parameters a, b, c change very strongly. This (a, b) parameter increase and c parameter decrease results in an unconventional three peak structure at (0, 0), (pi/2, pi/2), (pi, pi) for x = 0.92. We can describe the experimental data only beyond the framework of the three-band p-d-model involving the representations of a new triplet counterpart for the Zhang-Rice singlet state. (C) 2004 MAIK "Nauka/Interperiodica".

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Держатели документа:
Humboldt Univ, Inst Phys, D-12489 Berlin, Germany
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Institute of Physics, Humboldt University of Berlin, 12489 Berlin, Germany
Kirensky Institute of Physics, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Janowitz, C.; Seidel, U.; Unger, RST; Krapf, A.; Manzke, R.; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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19.

Magnetic and electrical properties of Fe1.91V0.09BO4 warwickite / A. D. Balaev [et al.] // J. Exp. Theor. Phys. - 2003. - Vol. 97, Is. 5. - P. 989-995, DOI 10.1134/1.1633954. - Cited References: 22. - This study was supported in part by the Russian Foundation for Basic Research (project no. 03-02-16286) and by the Federal Program “Integration” (project no. B0017) . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
ELECTRONIC-STRUCTURE
   CRYSTAL-STRUCTURE
   FE2OBO3
   CHAINS
   FE2BO4
   FEBO3
Кл.слова (ненормированные):
Electric conductivity -- Magnetic variables measurement -- Magnetization -- Single crystals -- Hopping conductivity -- Warwickite -- Iron compounds
Аннотация: We have performed a complex investigation of the structure and the magnetic and electrical properties of a warwickite single crystal with the composition Fe1.91V0.09BO4 . The results of Mossbauer measurements at T = 300 K indicate that there exist "localized" (Fe2+, Fe3+) and "delocalized" (Fe2.5+) states distributed over two crystallographically nonequivalent positions. The results of magnetic measurements show that warwickite is a P-type ferrimagnet below T = 130 K. The material exhibits hopping conductivity involving strongly interacting electrons. The experimental data are analyzed in comparison to the properties of the initial (unsubstituted) Fe2BO4 warwickite. The entire body of data on the electric conductivity and magnetization are interpreted on a qualitative basis. (C) 2003 MAIK "Nauka / Interperiodica".

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Публикация на русском языке Магнитные и электрические свойства варвикита Fe[1.91]V[0.09]BO[4] [Текст] / А. Д. Балаев [и др.] // Журн. эксперим. и теор. физ. - 2003. - Т. 124 Вып. 5. - С. 1103-1111

Держатели документа:
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Krasnoyarsk State Tech Univ, Krasnoyarsk 660074, Russia
Univ Cologne, Inst Phys 2, D-50937 Cologne, Germany
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Krasnoyarsk State Technical University, Krasnoyarsk, 660074, Russian Federation
Physikalisches Institut II, Universitat zu Koln, 50937 Koln, Germany

Доп.точки доступа:
Balaev, A. D.; Балаев, Александр Дмитриевич; Bayukov, O. A.; Баюков, Олег Артемьевич; Vasil'ev, A. D.; Васильев, Александр Дмитриевич; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Ivanova, N. B.; Иванова, Наталья Борисовна; Kazak, N. V.; Казак, Наталья Валерьевна; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Abd-Elmeguid, M. M.; Rudenko, V. V.; Руденко, Валерий Васильевич
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20.

Gavrichkov, V. A.
Polarized ARPES spectra of undoped cuprates / V. A. Gavrichkov, A. A. Borisov, S. G. Ovchinnikov // Phys. Solid State. - 2001. - Vol. 43, Is. 10. - P. 1876-1884, DOI 10.1134/1.1410625. - Cited References: 15 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC-STRUCTURE
   COPPER OXIDES
   PHOTOEMISSION
   EVOLUTION
   MODEL
   HOLE
Аннотация: The spectral density (SD) in the ARPES spectra of anti ferromagnetic (AFM) dielectrics Sr2CuO2Cl2 and Ca2CuO2Cl2 along the principal symmetry directions of the Brillouin zone was studied by the generalized tight binding method. At the valence band top of these undoped cuprates in the AFM state, there is a pseudogap of magnetic nature with E-s(k) similar to 0-0.4 eV between a virtual level and the valence band proper. The observed similarity of dispersion along the Gamma -M and X-Y directions can be explained by the proximity of the B-3(1g) triplet and the Zhang-Rice singlet levels. The value of parity of the polarized ARPES spectra at the Gamma, M, and X points calculated for the AFM phase of undoped cuprates with an allowance for the partial contributions is even. The conditions favoring observation of the partial contributions in polarized ARPES spectra are indicated. Due to the spin fluctuations, the virtual level acquires dispersion and possesses a small spectral weight. Probably, this level cannot be resolved on the background of the main quasi-particle peak as a result of the damping effects. (C) 2001 MAIK "Nauka/Interperiodica".

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Borisov, A. A.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Гавричков, Владимир Александрович
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