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Mitskan, V. A.
Implementation of the concept of spin polaron in cuprate superconductors within the diagram technique / V. A. Mitskan, M. M. Korovushkin, D. M. Dzebisashvili // JETP Letters. - 2021. - Vol. 114, Is. 5. - P. 289-295, DOI 10.1134/S0021364021170094. - Cited References: 43. - This work was supported by the Russian Foundation for Basic Research, project nos. 18-02-00837 and 20-32-70059 . - ISSN 0021-3640. - ISSN 1090-6487

РУБ Physics, Multidisciplinary
Рубрики:
ELECTRONIC-STRUCTURE
ELEMENTARY EXCITATIONS
QUASI-PARTICLES
Аннотация: The spectral properties of an ensemble of spin-polaron quasiparticles have been studied within the spin–fermion model of cuprate superconductors using the method combining the Feynman diagram technique and the diagram technique for spin operators. It has been shown that strong spin–charge coupling results in the formation of the lower spin-polaron band separated by a wide energy gap from the band of bare holes. It has been shown that the spin-polaron band has a local minimum near the (π/2, π/2) point of the Brillouin zone. A class of diagrams for the self-energy part that have a fundamental significance for the description of the main features of the spin-polaron spectrum has been determined.

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Публикация на русском языке Мицкан, Виталий Александрович. Реализация концепции спинового полярона в купратных сверхпроводниках на основе диаграммной техники [Текст] / В. А. Мицкан, М. М. Коровушкин, Д. М. Дзебисашвили // Письма в ЖЭТФ. - 2021. - Т. 114 Вып. 5. - С. 339-345

Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Fed Res Ctr KSC, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Korovushkin, M. M.; Коровушкин, Максим Михайлович; Dzebisashvili, D. M.; Дзебисашвили, Дмитрий Михайлович; Мицкан, Виталий Александрович
}
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    Komarov, K. K.
    Effect of Coulomb repulsion on the London penetration depth in cuprate superconductors / K. K. Komarov, D. M. Dzebisashvili // Phys. Scr. - 2020. - Vol. 95, Is. 6. - Ст. 065806, DOI 10.1088/1402-4896/ab8163. - Cited References: 57. - The work was financially supported by the Russian Foundation for Basic Research (project #18-02-00837, #20-32-70059), the Government of Krasnoyarsk Region, the Krasnoyarsk Regional Science and Technology Support Fund (projects: #18-42-240014 'One-orbit effective model of an ensemble of spin-polaron quasiparticles in the problem of describing the intermediate state and pseudogap behavior of cuprate superconductors' and #18-42-243002 'Manifestation of spin-nematic correlations in spectral characteristics of electronic structure and their influence on practical properties of cuprate superconductors'). The work of KKK was supported by the Council for Grants of the President of the Russian Federation (project MK-1641.2020.2). . - ISSN 0031-8949. - ISSN 1402-4896
Рубрики:
ELECTRONIC-STRUCTURE
   SUPERFLUID DENSITY
   QUASI-PARTICLES
   2-BAND MODEL
Кл.слова (ненормированные):
strongly correlated electron systems -- Mott-Hubbard materials -- high-temperature superconductivity -- spin-charge coupling -- Coulomb repulsion -- London penetration depth
Аннотация: We study the effect of Coulomb repulsion between oxygen holes on the London penetration depth λ based on the concept of spin-polaron nature of Fermi quasiparticles in cuprates superconductors. It is shown that for the generally accepted values of the parameters of the spin-fermion model, taking into account the Coulomb interaction, both the one-site Hubbard U p and interaction between holes on the next-nearest-neighbor oxygen ions V 2, allows one to achieve a much better agreement of the calculated temperature dependencies of the value λ −2 with the experimental data in La2−x Sr x CuO4 in a wide range around optimal doping.

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Держатели документа:
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Reshetnev Siberian State Univ Sci & Technol, Krasnoyarsk 660037, Russia.

Доп.точки доступа:
Dzebisashvili, D. M.; Дзебисашвили, Дмитрий Михайлович; Комаров, Константин Константинович; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [18-02-00837, 20-32-70059]; Government of Krasnoyarsk Region; Krasnoyarsk Regional Science and Technology Support Fund [18-42-240014, 18-42-243002]; Council for Grants of the President of the Russian Federation [MK-1641.2020.2]
}
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    Weak antiferromagnet iron borate FeBO3. classical object for magnetism and the state of the art / S. G. Ovchinnikov, V. V. Rudenko, N. V. Kazak [et al.] // J. Exp. Theor. Phys. - 2020. - Vol. 131, Is. 1. - P. 177-188, DOI 10.1134/S106377612007016X. - Cited References: 74. - This work was supported by the Russian Science Foundation, project no. 18-12-00022 . - ISSN 1063-7761. - ISSN 1090-6509
Рубрики:
ELECTRONIC-STRUCTURE
   TRANSITION
   RESONANCE
   FERROMAGNETISM
   DEPENDENCE
Аннотация: The simple lattice and magnetic structure, the high Neel temperature, the narrow antiferromagnetic resonance line of FeBO3, and the narrow electron paramagnetic resonance line of its isostructural diamagnetic analogs MBO3:Fe3+(M = Ga, In, Sc, Lu) make iron borate unique for investigations and applications. Iron borate is a model crystal for numerous experimental and theoretical studies, including spin crossovers and metallization at megabar pressures and many-electron effects in optics and X-ray spectroscopy. The recent works dealing with the investigation of the properties of FeBO(3)are reviewed.

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Публикация на русском языке Слабый ферромагнетик борат железа FeBO3. Классический объект для магнетизма и современное состояние исследований [Текст] / С. Г. Овчинников, В. В. Руденко, Н. В. Казак [и др.] // Журн. эксперим. и теор. физ. - 2020. - Т. 158 Вып. 1. - С. 184-197

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

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Rudenko, V. V.; Руденко, Валерий Васильевич; Kazak, N. V.; Казак, Наталья Валерьевна; Edelman, I. S.; Эдельман, Ирина Самсоновна; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Russian Science FoundationRussian Science Foundation (RSF) [18-12-00022]
}
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    Growth, Structure, and Optical Properties of Nonlinear LiGa0.55In0.45Te2 Single Crystals / P. Krinitsin [et al.] // Cryst. Growth Des. - 2019. - Vol. 19, Is. 3. - P. 1805-1814, DOI 10.1021/acs.cgd.8b01788. - Cited References: 43. - This work was supported by state assignment project #0330-2016-0008 and partially by the Russian Foundation of Basic Research (Grant Nos. 15-02-03408a, 17-45-540775r_a, and 17-52-53031), national scientific foundations of China (Grant Nos. 11474292, 51702330, 11611530680, 91622118, and 91622124), the special foundation of the director of Technical Institute of Physics and Chemistry (TIPC), the China "863" project (No. 2015AA034203) and the Youth Innovation Promotion Association, CAS (outstanding member for Z.L. and Grant 2017035 for X.J.). Some part of the experiments was performed in the multiple-access center "High-Resolution Spectroscopy of Gases and Condensed Matter" at the IA&E SBRAS (Novosibirsk, Russia). The authors are grateful to N. F. Beisel from the Analytical laboratory of the Nikolaev Institute of Inorganic Chemistry SB RAS for atomic-emission spectral analysis of the studied crystals. . - ISSN 1528-7483. - ISSN 1528-7505
   Перевод заглавия: Синтез, структура и оптические свойства нелинейнооптического кристалла LiGa0.55In0.45Te2

РУБ Chemistry, Multidisciplinary + Crystallography + Materials Science, Multidisciplinary
Рубрики:
PHASE-MATCHING PROPERTIES
ELECTRONIC-STRUCTURE
MID-IR
Аннотация: In search of new nonlinear optical crystals for the mid-IR range, we grew single crystals of LiGa0.55In0.45Te2 (LGITe) of optical quality; its structure was established, and the spectroscopic properties were studied. LGITe crystallizes in a tetragonal chalcopyrite-like (I4̅2d) structure at 667 ± 5 °C. Crystals are transparent in the 0.76–14.8 μm spectral region with some absorption bands related to OH/H2O and Ge–O vibrations. Analysis of the Tauc plots showed that LGITe is a direct band gap semiconductor with the band gap Eg = 1.837 eV at 300 K. The Raman spectrum for LGITe is very similar to that for LiGaTe2: the most intense band A1 near 120 cm–1 corresponds to the Li–Te vibration. DFT calculations were carried out for the first time to simulate the energy band structure (band gap ∼1.67 eV), density of states (DOS), birefringence (0.049 at 2 μm), and nonlinear susceptibility (d14 = d36 = −48.73 pm/V). For ternary LiInTe2 these parameters are Δn = 0.007 and d14 = d36 = −61.4 pm/V, respectively. The calculated optical properties indicate that LiGa0.55In0.45Te2 is a promising mid-IR nonlinear optical crystal with nonlinear parameters higher than those of LiGaTe2.

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Держатели документа:
Sobolev Inst Geol & Mineral SB RAS, 3 Ac Koptyug Ave, Novosibirsk 630090, Russia.
Novosibirsk State Univ, 2 Pyrogova Str, Novosibirsk 630090, Russia.
Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100190, Peoples R China.
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Univ Chinese Acad Sci, Beijing 100190, Peoples R China.
Inst Automat & Electrometry SB RAS, Novosibirsk 630090, Russia.

Доп.точки доступа:
Krinitsin, Pavel; Yelisseyev, Alexander; Jiang, Xingxing; Isaenko, Lyudmila; Molokeev, M. S.; Молокеев, Максим Сергеевич; Lin, Zheshuai; Pugachev, Alexey; Russian Foundation of Basic Research [15-02-03408a, 17-45-540775r_a, 17-52-53031]; national scientific foundations of China [11474292, 51702330, 11611530680, 91622118, 91622124]; special foundation of the director of Technical Institute of Physics and Chemistry (TIPC); China "863" project [2015AA034203]; Youth Innovation Promotion Association, CAS [2017035]; [0330-2016-0008]
}
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    A novel red-emitting La2CaHfO6:Mn4+ phosphor based on double perovskite structure for pc-WLEDs lighting / G. C. Xing [et al.] // CrystEngComm. - 2019. - Vol. 21, Is. 23. - P. 3605-3612, DOI 10.1039/c9ce00556k. - Cited References: 47. - This work is financially supported by the National Natural Science Foundation of China (NSFC No. 51672259). . - ISSN 1466-8033
   Перевод заглавия: Новый красный люминофор La2CaHfO6: Mn4+ на основе структуры двойного перовскита для светодиодных ламп pc-WLED

РУБ Chemistry, Multidisciplinary + Crystallography
Рубрики:
LUMINESCENCE PROPERTIES
   ELECTRONIC-STRUCTURE
   OPTICAL-PROPERTIES
   SITE
Аннотация: Non-rare earth doped oxides with red emission are one of the current research hotspots for achieving the warm white light range in the phosphor converted white light emitting diodes (pc-WLEDs) field. In the current work, a novel Mn4+-activated La2CaHfO6 red phosphor is reported for the first time and its crystal structure is analyzed by Rietveld refinement. The photoluminescent properties of La2CaHfO6:Mn4+ are investigated in detail with the help of diffuse refletance spectroscopy, photoluminescence spectroscopy, and temperature-dependent PL spectroscopy. Based on the diffuse refletance spectra, the calculated optical band gap for La2CaHfO6 is 4.9 eV, indicating that La2CaHfO6 could be a suitable host for activators' doping. Under 380 nm near-ultraviolet (n-UV) light excitation, the as-prepared La2CaHfO6:Mn4+ displays intense red emission centered at 693 nm. Through an accurate calculation of Dq/B (2.47) and nephelauxetic effect β1 (0.949), the origination of strong crystal field (CF) and deep-red emission is demonstrated. By combining the representative La2CaHfO6:0.002Mn4+, blue BAM:Eu2+, and green (Ba,Sr)2SiO4:Eu2+ phosphors with a 380 nm UV chip to fabricate the pc-WLEDs device, a white light is obtained with low correlated color temperature (CCT = 5165 K) and high color rendering index (Ra = 87.8), demonstrating that the as-prepared La2CaHfO6:Mn4+ phosphors can be used as red-emitting candidate in pc-WLEDs lighting.

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Держатели документа:
China Univ Geosci, Fac Mat Sci & Chem, Minist Educ, Engn Res Ctr Nanogeomat, 388 Lumo Rd, Wuhan 430074, Hubei, Peoples R China.
FRC KSC SB RAS, Kirensky Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Xing, Gongcheng; Feng, Yuxin; Gao, Zhiyu; Tao, Mengxuan; Wang, Hongquan; Wei, Y.i.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Li, Guogang
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    Structure and optical properties of the Li2In2GeSe6 crystal / A. P. Yelisseyev [et al.] // J. Phys. Chem. C. - 2018. - Vol. 122, Is. 30. - P. 17413-17422, DOI 10.1021/acs.jpcc.8b02799. - Cited References: 49. - This work was supported by state assignment project #0330-2016-0008 and partly by the Russian Foundation of Basic Research (grants nos. 15-02-03408a, 17-45-540775r_a, and 17-52-53031), National Scientific Foundations of China (grants 11474292, 51702330, 11611530680, 91622118, and 91622124), the special foundation of the director of Technical Institute of Physics and Chemistry (TIPC), the China "863" project (no. 2015AA034203), and the Youth Innovation Promotion Association, CAS (outstanding member for Z.L. and grant 2017035 for X.J.). . - ISSN 1932-7447
   Перевод заглавия: Структура и оптические свойства в кристалле Li2In2GeSe6

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary
Рубрики:
PHASE-MATCHING PROPERTIES
TEMPERATURE-DEPENDENCE
ELECTRONIC-STRUCTURE
Аннотация: Intense search for new nonlinear optical crystals for the mid-infrared region is in progress, and Li-containing quaternary chalcogenides are expected to improve transparency range, stability, phase-matching conditions, and other parameters in comparison with commercially available AgGaS2, AgGaSe2, and ZnGeP2. Single crystals of Li2In2GeSe6 up to 8 mm in size were obtained by the Bridgman- Stockbarger growth technique, and their high quality was confirmed by exciton luminescence. A monoclinic structure and direct band-to-band electronic transitions were established, and the thermal expansion was shown to be virtually isotropic. Defect-related absorption and luminescence were revealed, and the way to lower them was suggested. The electronic structure, density of states, and some optical properties were calculated from the first principles for Li2In2GeSe6. The calculated nonlinear coefficients and rather large birefringence indicate a strong phase-matching ability. These investigations demonstrate that Li2In2GeSe6 is a promising mid-infrared nonlinear optical crystal.

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RAS, Sobolev Inst Geol & Mineral, 3 Ac Koptyug Ave, Novosibirsk 630090, Russia.
Novosibirsk State Univ, 2 Pyrogova St, Novosibirsk 630090, Russia.
RAS, SB, KSC, Lab Crystal Phys,Kirensky Inst Phys,Fed Res Ctr, Krasnoyarsk 660036, Russia.
Far Eastern State Transport Univ, Dept Phys, Khabarovsk 680021, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Chinese Acad Sci, Tech Inst Phys & Chem, Beijing 100190, Peoples R China.
Univ Chinese Acad Sci, Beijing 100190, Peoples R China.

Доп.точки доступа:
Yelisseyev, A. P.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Jiang, Xingxing; Krinitsin, P. G.; Isaenko, L. I.; Lin, Zheshuai; Russian Foundation of Basic Research [15-02-03408a, 17-45-540775r_a, 17-52-53031]; National Scientific Foundations of China [11474292, 51702330, 11611530680, 91622118, 91622124]; special foundation of the director of Technical Institute of Physics and Chemistry (TIPC); China "863" project [2015AA034203]; Youth Innovation Promotion Association, CAS [2017035]; [0330-2016-0008]
}
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    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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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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    Togushova, Yu. N..
    Impurity-induced smearing of the spin resonance peak in Fe-based superconductors / Y. N. Togushova, V. A. Shestakov, M. M. Korshunov // J. Low Temp. Phys. - 2016. - Vol. 185, Is. 5-6. - P. 481-487, DOI 10.1007/s10909-016-1577-x. - Cited References:25. - We acknowledge partial support by the RFBR (Grant 13-02-01395), President Grant for Government Support of the Leading Scientific Schools of the Russian Federation (NSh-2886.2014.2), and The Ministry of education and science of Russia (GF-2, SFU). . - ISSN 0022-2291. - ISSN 1573-7357
   Перевод заглавия: Размытие спинового резонанса примесями в сверхпроводниках на основе железа

РУБ Physics, Applied + Physics, Condensed Matter
Рубрики:
HIGH-TEMPERATURE SUPERCONDUCTIVITY
ELECTRONIC-STRUCTURE
IRON
Кл.слова (ненормированные):
Fe-based superconductors -- Spin resonance peak -- Spin-orbit coupling -- Impurity scattering
Аннотация: The spin resonance peak in the iron-based superconductors is observed in inelastic neutron scattering experiments and agrees well with predicted results for the extended s-wave (s±) gap symmetry. On the basis of four-band and three-orbital tight-binding models we study the effect of nonmagnetic disorder on the resonance peak. Spin susceptibility is calculated in the random-phase approximation with the renormalization of the quasiparticle self-energy due to the impurity scattering in the static Born approximation. We find that the spin resonance becomes broader with the increase of disorder and its energy shifts to higher frequencies. For the same amount of disorder the spin response in the s± state is still distinct from that of the s++ state.

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Держатели документа:
Siberian Fed Univ, Svobodny Prospect 79, Krasnoyarsk 660041, Russia.
LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Shestakov, V. A.; Korshunov, M. M.; Коршунов, Максим Михайлович; RFBR [13-02-01395]; President Grant for Government Support of the Leading Scientific Schools of the Russian Federation [NSh-2886.2014.2]; Ministry of education and science of Russia [GF-2, SFU]
}
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10.

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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11.

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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12.

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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13.

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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14.

    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.
Свободных экз. нет}
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15.

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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16.

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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Публикация на русском языке

Доп.точки доступа:
Волков, Никита Валентинович
}
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17.

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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18.

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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19.

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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20.

Specific features of spin, charge, and orbital ordering in cobaltites / N. B. Ivanova [et al.] // Phys. Usp. - 2009. - Vol. 52, Is. 8. - P. 789-810, DOI 10.3367/UFNe.0179.200908b.0837. - Cited References: 278. - This work was financially supported by the RFBR (projects 09-02-00171-a, 07-02-00226, and 09-02-00127), the Federal Agency of Science and Innovation (grant MK-4278.2008.2), and the Presidium of the Russian Academy of Sciences Program No. 5, Quantum Physics of Condensed Media (project No. 7). I.M.E.'s work was supported by the program for Leading Science Schools of the Ministry of Education and Science of the Russian Federation (grant 2.1.1/3199). . - ISSN 1063-7869

РУБ Physics, Multidisciplinary
Рубрики:
PEROVSKITE-TYPE OXIDES
   METAL-INSULATOR-TRANSITION
   HIGH-TEMPERATURE SUPERCONDUCTIVITY
   ONE-DIMENSIONAL CA3CO2O6
   ELECTRONIC-STRUCTURE
   MAGNETIC-PROPERTIES
   TRANSPORT-PROPERTIES
   STATE TRANSITION
   FUEL-CELLS
   CRYSTAL-STRUCTURE
Кл.слова (ненормированные):
Cobalt oxides -- Lanthanides -- Orbital degrees of freedom -- Orbital ordering -- Quasi-one-dimensional -- Spin state -- Superconducting compounds -- Theoretical result -- Calcium -- Cobalt -- Lanthanum -- Oxide minerals -- Perovskite -- Spin dynamics -- Superconductivity -- Cobalt compounds
Аннотация: Complex cobalt oxides known as cobaltites are reviewed, including LnCoO(3)-based perovskite-structured rare-earth cobaltites (where Ln is lanthanum or a lanthanide), quasi-two-dimensional and quasi-one-dimensional cobaltites of the types LnCo(2)O(5+delta), La2CoO4, and Ca3Co2O8, and NaxCoO2 center dot yH(2)O superconducting compounds. Key experimental and theoretical results are presented, with emphasis on the interplay between charge, spin, and orbital degrees of freedom. Two problems of specific relevance to cobaltites - the spin state instability of Co3+ ions in LnCoO(3), and the nature of superconductivity in NaxCoO2 center dot yH(2)O - are also given significant attention.

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Держатели документа:
[Ivanova, N. B.
Ovchinnikov, S. G.] Siberian Fed Univ, Krasnoyarsk 660074, Russia
[Ovchinnikov, S. G.
Korshunov, M. M.
Kazak, N. V.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Korshunov, M. M.
Eremin, I. M.] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
[Eremin, I. M.] Kazan VI Lenin State Univ, Kazan 420008, Russia
ИФ СО РАН
Siberian Federal University, ul. Kirenskogo 26, 660074 Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50-38, 660036 Krasnoyarsk, Russian Federation
Max-Planck-Institut FuE R Physik Komplexer Systeme, NoE thnitzer Straue 38, D-01187 Dresden, Germany
Kazan State University, ul. Kremlevskaya 18, 420008 Kazan, Russian Federation

Доп.точки доступа:
Ivanova, N. B.; Иванова, Наталья Борисовна; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Korshunov, M. M.; Коршунов, Максим Михайлович; Eremin, I. M.; Kazak, N. V.; Казак, Наталья Валерьевна; RFBR [09-02-00171-a, 07-02-00226, 09-02-00127]; Federal Agency of Science and Innovation [MK-4278.2008.2]; Presidium of the Russian Academy of Sciences [5, 7]; Leading Science Schools of the Ministry of Education and Science of the Russian Federation [2.1.1/3199]
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