Библиотека института физики им. Л.В. Киренского СО РАН

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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Xing, Gongcheng, Feng, Yuxin, Gao, Zhiyu, Tao, Mengxuan, Wang, Hongquan, Wei, Y.i., Molokeev M. S., Li, Guogang
Заглавие : A novel red-emitting La2CaHfO6:Mn4+ phosphor based on double perovskite structure for pc-WLEDs lighting
Место публикации : CrystEngComm. - 2019. - Vol. 21, Is. 23. - P.3605-3612. - ISSN 1466-8033, DOI 10.1039/c9ce00556k
Примечания : Cited References: 47. - This work is financially supported by the National Natural Science Foundation of China (NSFC No. 51672259).
Предметные 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva N. S., Visotin M. A., Popov Z. I., Kuzubov A. A., Fedorov A. S.
Заглавие : Ab initio and empirical modeling of lithium atoms penetration into silicon
Место публикации : Comput. Mater. Sci.: Elsevier, 2015. - Vol. 109. - P.76-83. - ISSN 0927-0256, DOI 10.1016/j.commatsci.2015.06.024
Примечания : 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.
Предметные 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
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Artyushenko P. V., Tomilin F. N., Kuzubov A. A., Ovchinnikov S. G., Tsikalova P. E., Ovchinnikova T. M., Soukhovolsky V. G.
Заглавие : Action of the atomic and electronic structure of pheromone molecules on the effectiveness of communication in xylophagous insects
Коллективы : RFBR [13-04-00375, 16-04-00132]
Место публикации : J. Struct. Chem.: MAIK Nauka-Interperiodica / Springer, 2016. - Vol. 57, Is. 2. - P.287-293. - ISSN 0022-4766, DOI 10.1134/S0022476616020074. - ISSN 1573-8779(eISSN)
Примечания : Cited References:27. - This work was supported by RFBR projects Nos. 13-04-00375 and16-04-00132.
Предметные рубрики: Monochamus-galloprovincialis coleoptera
Density-functional theories
Beetle Ips-typographus
Pine sawyer beetle
Aggregation pheromone
Cerambycidae
Attraction
Components
Attack
Set
Ключевые слова (''Своб.индексиров.''): atomic and electronic structure--functional density methods--absorption--spectra--excited states--xylophages--pheromones
Аннотация: The B3LYD /6-31(p,d) density functional method is applied to pheromones of the forest xylophagous insects Ips typographus L., Monochamus urussovi Fisch., and Monochamus galloprovincialis Oliv. to calculate the absorption spectra and find excited states. The calculated results are used to assess the possible activity of the molecules when they are affected by solar radiation.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Amitin L. N., Anistratov A. T., Kuznetsov A. I.
Заглавие : Comparison of the electronic-structure of CSPbCl3, PBCL2, and CSCaCl3 on the basis of optical spectroscopy data
Место публикации : Phys. Status Solidi B. - 1980. - Vol. 101, Is. 1. - PK65-K73. - ISSN 0370-1972, DOI 10.1002/pssb.2221010160
Примечания : Cited References: 10
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Burkova L. V., Seredkin V. A., Yakovchuk V. Y.
Заглавие : An analysis of the mechanism of Kerr effect enhancement in Mn/Dy/Bi
Место публикации : Phys. Solid State: AMER INST PHYSICS, 1999. - Vol. 41, Is. 1. - P80-86. - ISSN 1063-7834, DOI 10.1134/1.1130733
Примечания : Cited References: 35
Предметные рубрики: ELECTRONIC-STRUCTURE
THIN-FILMS
MAGNETIC-PROPERTIES
RARE-EARTH
MAGNETOOPTICAL PROPERTIES
MNBI FILMS
STABILITY
GD
Аннотация: A study is reported of the structural, magnetic, and magneto-optic properties of Mn/Dy/Bi films obtained by multilayer technology. The maximum Kerr rotation angle in such films is shown to be theta(k) = 2.25 degrees. Possible reasons for such a large Kerr effect enhancement are considered, namely, an increase in the 6p - 3d transition probability caused by symmetry distortion, polarization of the Bi6p band, and a change in the density of states near the Fermi level. The latter reason has been analyzed by simulating the electronic structure of Mn/Dy/Bi through superposition of Dy levels on the MnBi band structure. This approach has revealed possible additional transitions which may be induced by the presence of a Dy buffer and could contribute to the Kerr magneto-optic effect. (C) 1999 American Institute of Physics. [S1063=7834(99)02001-8].
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kemper A. F., Korshunov M. M., Devereaux T. P., Fry J. N., Cheng H. P., Hirschfeld P. J.
Заглавие : Anisotropic quasiparticle lifetimes in Fe-based superconductors
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2011. - Vol. 83, Is. 18. - Ст.184516. - ISSN 1098-0121, DOI 10.1103/PhysRevB.83.184516
Примечания : Cited References: 43. - We thank O. Dolgov, R. Hackl, D. Maslov, I. Mazin, B. Muschler, V. Mishra, and J. Schmalian for useful discussions. A. F. K. and T. P. D. thank the Walther MeiBner Institut for their hospitality. A. F. K., M. M. K., and P. J. H. acknowledge support from DOE Grant No. DE-FG02-05ER46236. M. M. K. acknowledges support from RFBR (Grant No. 09-02-00127), Presidium of RAS program "Quantum physics of condensed matter" N5.7, FCP Scientific and Research-and-Educational Personnel of Innovative Russia for 2009-2013 (GK P891), and President of Russia (Grant No. MK-1683.2010.2). A. F. K. and T. P. D. acknowledge support from DOE Grant No. DE-AC02-76SF00515. H.-P. C. and J.N.F. acknowledge DOE/BES Grant No. DE-FG02-02ER45995.
Предметные рубрики: ELECTRONIC RAMAN-SCATTERING
Аннотация: We study the dynamical quasiparticle scattering by spin and charge fluctuations in Fe-based pnictides within a five-orbital model with on-site interactions. The leading contribution to the scattering rate is calculated from the second-order diagrams with the polarization operator calculated in the random-phase approximation. We find one-particle scattering rates which are highly anisotropic on each Fermi surface sheet due to the momentum dependence of the spin susceptibility and the multiorbital composition of each Fermi pocket. This fact, combined with the anisotropy of the effective mass, produces disparity between electrons and holes in conductivity, the Hall coefficient, and the Raman initial slope, in qualitative agreement with experimental data.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Isaenko L. I., Lobanov S. I., Goloshumova A. A., Molokeev M. S., Zhang Z., Zhang X., Jiang X., Lin Z.
Заглавие : Anisotropic thermal expansion and electronic structure of LiInSe2
Место публикации : Molecules. - 2022. - Vol. 27, Is. 16. - Ст.5078. - ISSN 14203049 (ISSN), DOI 10.3390/molecules27165078
Примечания : Cited References: 65. - This work was partly supported by the Ministry of Education and Science of the Russian Federation (grant FSUS-2020-0036), state assignment of IGM SB RAS (preliminary crystal charge composition analysis), Russian Science Foundation (grants #19-12-00085-P, crystal growth, and 21-19-00046, conceptualization), National Scientific Foundations of China (Grants 51702330, 11974360 and 51872297), the Young Elite Scientist Sponsorship Program by CAST (YESS), and the CAS Project for Young Scientists in Basic Research (Grants YSBR-024) and the Government of the Russian Federation (075-15-2022-1132). The XPS measurements were carried out at the Surface Analysis Laboratory of the University of New South Wales, Sydney, Australia
Аннотация: Optical quality cm-sized LiInSe2 crystals were grown using the Bridgman–Stockbarger method, starting from pure element reagents, under the conditions of a low temperature gradient of 5–6 degrees/cm and a slight melt overheating. The phase purity of the grown crystal was verified by the powder XRD analysis. The thermophysical characteristics of LiInSe2 were determined by the XRD measurements in the temperature range of 303–703 K and strong anisotropy of the thermal expansion coefficients was established. The following values of thermal expansion coefficients were determined in LiInSe2: αa = 8.1 (1), αb = 16.1 (2) and αc = 5.64 (6) MK−1. The electronic structure of LiInSe2 was measured by X-ray photoelectron spectroscopy. The band structure of LiInSe2 was calculated by ab initio methods.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kazak N. V., Arauzo A., Bartolome J., Molokeev M. S., Dudnikov V. A., Solovyov L., Borus A., Ovchinnikov S. G.
Заглавие : Anisotropic thermal expansion and electronic transitions in the Co3BO5 ludwigite
Место публикации : Dalton Trans.: Royal Society of Chemistry, 2022. - Vol. 51, Is. 16. - С. 6345-6357. - ISSN 14779226 (ISSN), DOI 10.1039/d2dt00270a
Примечания : Cited References: 57. - We are grateful to the Russian Foundation for Basic Research (project no. 20-02-00559 and 21-52-12033) for supporting this paper. This work was performed within the framework of the budget project no. 0287-2021-0013 for the Institute of Chemistry and Chemical Technology SB RAS. We acknowledge the financial support from the Spanish Ministry of Economy, Industry and Competitiviness (MINECO), (Grant No. MAT2017-83468-R) and from the regional Government of Aragón (E12-20R RASMIA project)
Аннотация: The investigations of the crystal structure, magnetic and electronic properties of Co3BO5 at high temperatures were carried out using powder X-ray diffraction, magnetic susceptibility, electrical resistivity, and thermopower measurements. The orthorhombic symmetry (Sp.gr. Pbam) was observed at 300 K and no evidence of structural phase transitions was found up to 1000 K. The compound shows a strong anisotropy of the thermal expansion. A large negative thermal expansion along the a-axis is observed over a wide temperature range (T = 300–600 K) with αa = −35 M K−1 at T = 500 K with simultaneous expansion along the b- and c-axes with αb = 70 M K−1 and αc = 110 M K−1, respectively. The mechanisms of thermal expansion are explored by structural analysis. The activation energy of the conductivity decreases significantly above 700 K. Electronic transport was found to be a dominant conduction mechanism in the entire temperature range. The correlations between the thermal expansion, electrical resistivity, and effective magnetic moment were revealed and attributed to the evolution of the spin state of Co3+ ions towards the spin crossover and gradual charge-ordering transition.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Dudnikov V. A., Orlov Yu. S., Kazak N. V., Platunov M. S., Ovchinnikov S. G.
Заглавие : Anomalies of the electronic structure and physical properties of rare-earth cobaltites near spin crossover
Место публикации : JETP Letters. - 2016. - Vol. 104, Is. 8. - P.588-600. - ISSN 00213640 (ISSN), DOI 10.1134/S002136401620011X
Примечания : Cited References: 101. - We are grateful to our colleagues A. Anshits, N. Perov, L. Solov’ev, S. Vereshchagin, S. Gavrilkin, V. Voronov, K. Shaikhutdinov, A. Rogalev, and M.V. Gorev for the fruitful collaboration in the studies of cobaltites for many years. This work was supported by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project nos. NSh-7559.2016.2, SP-1844.2016.1, and SP-938.2015.5), by the Foundation for Support of Innovations (program UMNIK), by the Russian Foundation for Basic Research (project nos. 16-02-00507, 16-02-00098, 16-32-60049-mol-a-dk, and 16-32-00206_mol-a), and jointly by the Russian Foundation for Basic Research and the Krasnoyarsk Territorial Science Foundation (project nos. 16-42-240413, 16-43-240505, and 16-42-240470).
Аннотация: The features of the characteristics of LnCoO3 cobaltites, where Ln is a rare-earth element, are discussed. Both experiment and theory demonstrate that their essentials are related to the low-spin ground state of cobalt ions. The thermally induced occupation of the excited high-spin state gives rise to peaks in the magnetic susceptibility, specific heat, and thermal expansion, as well as to a smooth insulator–metal transition. The analysis is based both on the data from the current literature concerning LaCoO3 and in many aspects on our own studies of GdCoO3 and La1?xGdxCoO3 solid solutions. © 2016, Pleiades Publishing, Inc.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Cao G. X., Korshunov M. M., Gao Y. Z., Le Tacon M., Singh D. J., Lin C. T.
Заглавие : Anomalous in-plane electronic scattering in charge ordered Na 0.41CoO 2•0.6H 2O
Место публикации : Phys. Rev. Lett.: American Physical Society, 2012. - Vol. 108, Is. 23. - Ст.236401. - ISSN 0031-9007, DOI 10.1103/PhysRevLett.108.236401
Примечания : Cited References: 41. - We thank H. Habermeier, D. Mandrus, B. C. Sales, I. Eremin, I. I. Mazin, and P. J. Hirschfeld for useful discussions. G. Cao acknowledges support from NSFC (No. 10804068, 10774097). M. M. K. acknowledges support from RFBR (Grant No. 09-02-00127), Presisium of RAS program "Quantum physics of condensed matter" N5.7, Integration Grant of SBRAS-UrBRAS N40, and Russian FCP (GK 16.740.12.0731), and The Dynasty Foundation and ICFPM. Work at ORNL was supported by the Department of Energy, BES, Materials Science and Engineering Division.
Предметные рубрики: SUPERCONDUCTIVITY
TRIPLET
FLUCTUATIONS
IONS
Аннотация: We report electronic transport measurements on high quality floating zone grown NaxCoO2 and Na0.41CoO2·0.6H2O single crystals. We find an in-plane electronic scattering minimum near 11 K and a clear charge ordering at approximately 50 K. The electronic and magnetic properties in hydrated and nonhydrated Na0.41CoO2 samples are similar at higher temperature, but evolve in markedly different ways below ∼50 K, where a strong ferromagnetic tendency is observed in the hydrated sample. Model calculations show the relationship of this tendency to the structure of the Fermi surface. The results, particularly the clear differences between the hydrated and nonhydrated material show a substantially enhanced ferromagnetic tendency upon hydration. Implications for superconductivity are discussed.
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11.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Orlov Yu. S., Dudnikov V. A., Kazak N. V., Shaikhutdinov K. A.
Заглавие : Anomalous structural, magnetic, optical and electronic properties of GdCoO3-y
Коллективы : International Conference on Magnetism
Место публикации : 20th Int. Сonf. on Magnetism (ICM-2015): book of abstracts. - 2015. - Ст.TH.C
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavriliuk A. G., Struzhkin V. V., Lyubutin I. S., Ovchinnikov S. G., Hu M. Y., Chow P.
Заглавие : Another mechanism for the insulator-metal transition observed in Mott insulators
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2008. - Vol. 77, Is. 15. - Ст.155112. - ISSN 1098-0121, DOI 10.1103/PhysRevB.77.155112
Примечания : Cited References: 26
Предметные 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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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Effect of bond fluctuations on the transport properties of manganites and nickelates
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2007. - Vol. 104, Is. 5. - P766-774. - ISSN 1063-7761, DOI 10.1134/S1063776107050111
Примечания : Cited References: 26
Предметные рубрики: NEUTRON-DIFFRACTION
CHARGE DISPROPORTIONATION
ELECTRONIC-STRUCTURE
MAGNETIC ORDER
TRANSITIONS
PEROVSKITES
PRNIO3
GAP
Ключевые слова (''Своб.индексиров.''): 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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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S., Udod L. V., Sitnikov M. N.
Заглавие : Electronic transition, ferroelectric and thermoelectric properties of bismuth pyrostannate Bi2(Sn0.85Cr0.15)2O7
Место публикации : Ceram. Int. - 2018. - Vol. 44, Is. 2. - P.1614-1620. - ISSN 02728842 (ISSN), DOI 10.1016/j.ceramint.2017.10.082
Примечания : Cited References: 41. - The authors would like to thank M. Molokeev for the clarification of x-ray spectra. The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research project № 16–52-00045 bel_a.
Ключевые слова (''Своб.индексиров.''): dielectric properties--ferroelectric properties--impedance--thermopower--electrical properties
Аннотация: The ferroelectric properties of bismuth pyrostannate Bi2(Sn0.85Cr0.15)2O7 in the high-temperature region are established. The linear thermal expansion coefficient, electrical resistance, impedance, I−V characteristics, capacitance, loss-angle tangent, charge, and thermopower of the investigated material are measured in the temperature range of 300−700 K at frequencies of 102−106 Hz. Anomalies of the thermal expansion coefficient and hodograph spectrum variation in the region of polymorphic phase transitions are observed. The high resistance and change of the hopping conductivity for the tunnel-emission are found. The hysteresis in the electric field dependence of polarization is established. The change in the thermopower sign with temperature is revealed. The obtained experimental data are explained in the framework of the model of migration polarization by charged chromium ions.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S., Romanova O. B., Янушкевич, Казимир Иосифович
Заглавие : Magnetoresistance effect in anion-substituted manganese chalcogenides
Место публикации : Phys. Status Solidi B. - 2015. - Vol. 252, Is. 8. - P.1792-1798. - ISSN 0370, DOI 10.1002/pssb.201451607. - ISSN 15213951 (eISSN)
Примечания : Cited References: 35. - This study was supported by the official assignment no. 114090470016.
Предметные рубрики: MAGNETIC-PROPERTIES
ELECTRONIC-STRUCTURE
SOLID-SOLUTIONS
MnTe
MnSe
CONDUCTIVITY
TRANSITION
Ключевые слова (''Своб.индексиров.''): 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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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Korshunov M. M., Ovchinnikov S. G., Gavrichkov V. A., Nekrasov I. A., Pchelkina Z. V., Anisimov V. I.
Заглавие : Application of the new LDA plus GTB method for the band structure calculation of n-type cuprates
Разночтения заглавия :авие SCOPUS: Application of the new LDA+GTB method for the band structure calculation of n-type cuprates
Место публикации : Physica B: ELSEVIER SCIENCE BV, 2006. - Vol. 378-80: International Conference on Strongly Correlated Electron Systems (SECES 05) (JUL 26-30, 2005, Vienna, AUSTRIA). - P459-460. - ISSN 0921-4526, DOI 10.1016/j.physb.2006.01.340
Примечания : Cited References: 11
Предметные рубрики: SUPERCONDUCTIVITY
PARAMETERS
DENSITY
Ключевые слова (''Своб.индексиров.''): strongly correlated electron systems--superconductivity--n-type cuprates--n-type cuprates--strongly correlated electron systems--superconductivity--electronic structure--hamiltonians--mathematical models--oxide superconductors--perturbation techniques--intercluster hopping--n-type cuprates--strongly correlated electron systems--band structure
Аннотация: A novel hybrid scheme is proposed and applied for band structure calculations of undoped n-type cuprate Nd2CuO4. The ab initio LDA calculation is used to obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within this model is calculated by the generalized tight-binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster with perturbation treatment of the intercluster hopping and interactions. For Nd2CuO4, this scheme results in charge transfer insulator with value of the gap and band dispersion in agreement to the experimental data. (c) 2006 Elsevier B.V. All rights reserved.
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17.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Avramov P., Sakai S., Entani S., Matsumoto Y., Naramoto H., Ohtomo M.
Заглавие : Atomic and Electronic Structure of Graphene- and Multigraphene-based 2D Extended Complex Nanocomposites
Коллективы : International Workshop on Spin Currents
Место публикации : 5th International Workshop on Spin Currents. - 2011. - С. 2-14
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18.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ivanova D., Fedorova N., Kozak V., Shubin A., Tomilin F. N.
Заглавие : Atomic and electronic structure of MAX-phase Cr2AlC studied by DFT calculations
Коллективы : International workshop on functional MAX-materials, Kirensky Institute of Physics, Siberian Federal Univercity
Место публикации : International workshop on the properties of functional MAX-materials (2nd FunMax): book of abstracts/ org. com. M. Farle [et al.]. - 2021. - P.37
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19.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Demin V. A., Sorokin P. B., Avramov P. V., Chernozatonskii L. A.
Заглавие : Atomic structure and electronic properties of beta-phase silicon nanowires
Коллективы : "Trends in Nanomechanics and Nanoengineering", workshop, Сибирский федеральный университет, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : Workshop "Trends in Nanomechanics and Nanoengineering" : book of abstracts/ предс. сем. K. S. Aleksandrov ; зам. предс. сем.: G. S. Patrin, S. G. Ovchinnikov ; чл. лок. ком.: N. N. Kosyrev, A. S. Fedorov [et al]. - 2009. - P.36
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Minami S., Morokuma K., Irle S., Chernozatonskii L.A.
Заглавие : Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires
Место публикации : J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P.14692-14696. - SEP 9. - ISSN 1932-7447, DOI 10.1021/jp1016399
Примечания : Cited Reference Count: 36. - Гранты: This work was supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) and a collaborative RFBR-JSPS grant No. 09-02-92107-Phi. S.I. also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan. L.Ch. acknowledges support by the Presidium of Russian Academy of Sciences (Program No. 27).Финансирующая организация: CREST (Core Research for Evolutional Science and Technology); Japan Science and Technology Agency (JST); RFBR-JSPS [09-02-92107]; Special Coordination Funds for Promoting Science and Technology (SCF); Presidium of Russian Academy of Sciences [27]
Предметные рубрики: DENSITY-FUNCTIONAL METHODS
GROWTH
EXCHANGE
NANOHELICES
NANOSPRINGS
Ключевые слова (''Своб.индексиров.''): ab initio--atomic structure--chiral complexes--consecutive shifts--dft method--energetic stability--homo-lumo gaps--metastable structures--potential barriers--si atoms--silicon nanowires--unit cell parameters--atoms--chirality--electronic structure--enantiomers--metastable phases--nanowires--stereochemistry--wire--crystal atomic structure
Аннотация: Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six (I 10) oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4 degrees and 3.3 degrees for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4,5 (kcal/mol)/Si atom potential barrier for reversible chiral achiral transformation.
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