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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Maksimov, Dmitrii N., Tanner, Gregor
Заглавие : A hybrid approach for predicting the distribution of vibro-acoustic energy in complex built-up structures
Место публикации : J. Acoust. Soc. Am. - 2011. - Vol. 130, Is. 3. - С. 1337-1347. - ISSN 0001-4966, DOI 10.1121/1.3621321. - ISSN 1520-8524
Примечания : Cited Reference Count: 31. - European CommunityEuropean Commission [PIAP-GA-2008-230597]; EPSRCUK Research & Innovation (UKRI)Engineering & Physical Sciences Research Council (EPSRC) [EP/F069189/1] Funding Source: UKRI; Engineering and Physical Sciences Research CouncilUK Research & Innovation (UKRI)Engineering & Physical Sciences Research Council (EPSRC) [EP/F069189/1] Funding Source: researchfish, We thank David Chappell and Niels Sondergaard for stimulating discussions and reading the manuscript. Fruitful discussions with Brian Mace, Frank Vogel, and Cathleen Seidel are acknowledged. We have received financial support through the European Community's Seventh Framework Programme (FP7/2007-2013) under Grant No. PIAP-GA-2008-230597.
Предметные рубрики: Acoustics
Audiology & Speech-Language Pathology
Аннотация: Finding the distribution of vibro-acoustic energy in complex built-up structures in the mid-to-high frequency regime is a difficult task. In particular, structures with large variation of local wavelengths and/or characteristic scales pose a challenge referred to as the mid-frequency problem. Standard numerical methods such as the finite element method (FEM) scale with the local wavelength and quickly become too large even for modern computer architectures. High frequency techniques, such as statistical energy analysis (SEA), often miss important information such as dominant resonance behavior due to stiff or small scale parts of the structure. Hybrid methods circumvent this problem by coupling FEM/BEM and SEA models in a given built-up structure. In the approach adopted here, the whole system is split into a number of subsystems that are treated by either FEM or SEA depending on the local wavelength. Subsystems with relative long wavelengths are modeled using FEM. Making a diffuse field assumption for the wave fields in the short wave length components, the coupling between subsystems can be reduced to a weighted random field correlation function. The approach presented results in an SEA-like set of linear equations that can be solved for the mean energies in the short wavelength subsystems. (C) 2011 Acoustical Society of America. [DOI: 10.1121/1.3621321]
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Liu H., Liao L., Molokeev M. S., Guo Q., Zhang Y., Mei L.
Заглавие : A novel single-phase white light emitting phosphor Ca9La(PO4)5(SiO4)F2:Dy3+: Synthesis, crystal structure and luminescence properties
Место публикации : RSC Adv.: Royal Society of Chemistry, 2016. - Vol. 6, Is. 29. - P.24577-24583. - ISSN 20462069 (ISSN), DOI 10.1039/c5ra23348h
Примечания : Cited References: 33. - We gratefully acknowledge the financial support by the National Natural Science Foundations of China (Grant no. 41172053), the Fundamental Research Funds for the Central Universities (Grant no. 2652013043), and Science and Technology Innovation Fund of the China University of Geosciences (Beijing).
Предметные рубрики: Energy-transfer
Diodes
LEDs
Emission
Ions
Excitation
Ce3+
Eu2+
Ln
Аннотация: A novel single-phase white light emitting phosphor Ca9La(PO4)5(SiO4)F2:Dy3+ was prepared through traditional high-temperature solid state technology. The crystal structures of Ca9La(PO4)5(SiO4)F2 with or without Dy3+ ions were refined by the Rietveld method. The diffuse reflection spectra, excitation spectra, emission spectra, and decay times were characterized to investigate the photoluminescence properties for application in white light-emitting diodes. The results showed that the Ca9La(PO4)5(SiO4)F2:Dy3+ phosphor could efficiently assimilate n-UV light and emit blue (∼485 nm) and yellow light (∼580 nm), originating from the f-f transitions of Dy3+. The critical Dy3+ quenching concentration (QC) was determined to be about 15 mol%, and the corresponding QC mechanism was verified to be the dipole-dipole interaction. Additionally, the emission colors of all samples were located close to the ideal white light region, and the optimal chromaticity coordinates and correlated color temperature (CCT) were determined to be (x = 0.338, y = 0.336) and 5262 K. All the above results indicate that the as-prepared Ca9La(PO4)5(SiO4)F2:Dy3+ phosphor could serve as a promising candidate for white-light n-UV-LEDs. © The Royal Society of Chemistry 2016.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Fedorov A. S., Churilov G. N., Kuzubov A.A., Serjantova M.V.
Заглавие : Ab-initio investigation of hydrogen absorption by magnesium nanoparticles
Коллективы : "Carbon Nanomaterials in Clean-Energy Hydrogen Systems", national conference
Место публикации : Carbon Nanomaterials in Clean-Energy Hydrogen Systems: Proceedings of the NATO Advanced Research Workshop on Using Carbon Nanomaterials in Clean-Energy Hydrogen Systems Sudak, Crimea, Ukraine 22–28 September 2007/ red. Baranowski, B.; Zaginaichenko, S.; Schur, D.; Skorokhod, V.; Veziroglu, A.: Springer, 2008. - С. 603-610. - (SNATO Science for Peace and Security Series Subseries: NATO Science for Peace and Security Series C: Environmental Security). - ISBN 1874-6519, DOI 10.1007/978-1-4020-8898-8_75
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ivanova N. B., Kazak N. V., Markov V. V., Ovchinnikov S. G., Rudenko V. V., Abd-Elmeguid M. M.
Заглавие : Analysis of the electrical and optical properties of VBO3 single crystals and Fe1-xVxBO3 solid solutions on the basis of a many-electron model of energy band structure
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2004. - Vol. 46, Is. 8. - P1462-1468. - ISSN 1063-7834, DOI 10.1134/1.1788779
Примечания : Cited References: 32. - One of the authors (M.M.A.) would like to thank the Deutsche Forschungsgemeinschaft (SFB608) for financial support. This study was supported by the Russian Foundation for Basic Research (project no. 03-02-16286), the program "Integration" (project no. B0017), and the program of the Division of Physical Sciences of the Russian Academy of Sciences "Strongly Correlated Electrons"
Предметные рубрики: MAGNETIC-PROPERTIES
CALCITE STRUCTURE
PHASE-TRANSITION
FERRIC BORATE
HIGH-PRESSURE
FEBO3
FE1-XCRXBO3
FERROMAGNET
MOSSBAUER
SPECTRA
Аннотация: A many-electron model of the energy band structure of VBO3 and of Fe1 - xVxBO3 solid solutions is proposed with strong electron correlations taken into account. Experimental optical absorption spectra and data on the resistivity are discussed in the framework of the suggested model. Variation in the magnetic and electronic properties of VBO3 and Fe1 - xVxBO3 under high pressure is predicted. For VBO3, a Mott-Hubbard (insulator-metal) transition is expected in the high-pressure phase. In Fe1 - xVxBO3 solid solutions, a nontrivial variation in the properties is predicted, leading to the appearance of a different magnetic state. (C) 2004 MAIK "Nauka / Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov D.G., Kitaura K., Avramov P. V., Jensen J.H.
Заглавие : Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
Место публикации : Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P.169-175. - JUL 28. - ISSN 0009-2614, DOI 10.1016/j.cplett.2009.06.072
Примечания : Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers).Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
GEOMETRY OPTIMIZATIONS
SEMICONDUCTOR NANOWIRES
SILICON NANOWIRES
METHOD FMO
ENERGY
SURFACES
RECONSTRUCTION
CHEMISTRY
PROTEINS
Ключевые слова (''Своб.индексиров.''): energy gradients--fragment molecular orbital methods--future applications--geometry optimization--numerical criteria--silicon nanowires--molecular modeling--molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.
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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) : Aplesnin S. S.
Заглавие : Quantum Monte Carlo investigation of the 2D Heisenberg model with S=1/2
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 1999. - Vol. 41, Is. 1. - P103-107. - ISSN 1063-7834, DOI 10.1134/1.1130737
Примечания : Cited References: 33
Предметные рубрики: SQUARE-LATTICE
GROUND-STATE
SPIN-CORRELATIONS
ANTIFERROMAGNET
LA2CUO4
EU2CUO4
ENERGY
ORDER
Аннотация: The two-dimensional (2D) Heisenberg model with anisotropic exchange (Delta=1-J(x)/J(z)) and S=1/2 is investigated by the quantum Monte Carlo method. The energy, susceptibility, specific heat, spin-spin correlation functions, and correlation radius are calculated. The sublattice magnetization (sigma) and the Neel temperature of the anisotropic antiferromagnet are logarithmic functions of the exchange anisotropy: 1/sigma + 1 + 0.13(1) ln(1/Delta). Crossover of the static magnetic structural factor as a function of temperature from power-law to exponential occurs for T(c)/J approximate to 0.4. The correlation radius can be approximated by 1/xi =2.05T(1.0(6))/exp(1.0(4)/ T). For La(2)CuO(4) the sublattice magnetization is calculated as sigma=0.45, the exchange is J=(1125=1305) K; for Er(2)CuO(4)J similar to 625 K and the exchange anisotropy Delta similar to 0.003. The temperature dependence of the static structural magnetic factor and the correlation radius above the Neel temperature in these compounds can be explained by the formation of topological excitations (spinons). (C) 1999 American Institute of Physics. [S1063-7834(99)02401-6].
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Two-dimensional quantum spin liquid with S=1/2 spins interacting with acoustic phonons
Разночтения заглавия :авие SCOPUS: Two-dimensional quantum spin liquid with S = 1/2 spins interacting with acoustic phonons
Место публикации : Phys. Lett. A. - 2004. - Vol. 333, Is. 5-6. - P.446-449. - ISSN 0375-9601, DOI 10.1016/j.physleta.2004.10.064
Примечания : Cited References: 11
Предметные рубрики: ANTIFERROMAGNET
Ключевые слова (''Своб.индексиров.''): spin-phonon interactions--spin-liquid--spinon excitations--spin-liquid--spin-phonon interactions--spinon excitations--ferromagnetic material--acceleration--acoustics--article--density--energy--liquid--magnetic field--mathematical analysis--monte carlo method--phonon--quantum mechanics
Аннотация: The spin density of states of a two-dimensional antiferromagnet in magnetic field having spins-1/2 and interacting with acoustic phonons is investigated in the nonadiabatic approximation using the quantum Monte Carlo method. It is found the gap energy A in the single particle spin excitations spectrum closes at magnetic field Delta similar or equal to H-c, W-ph W-s and Delta similar or equal to (1/2)H-c, W-ph W-s, where W-ph and W-s are the bandwidths of phonon and spin excitations in antiferromagnet. (C) 2004 Elsevier B.V All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Two-particle spin-singlet excitations in coupled spin-1/2 antiferromagnetic alternating chains
Место публикации : J. Phys.: Condens. Matter: IOP PUBLISHING LTD, 2001. - Vol. 13, Is. 14. - P.3403-3410. - ISSN 0953-8984, DOI 10.1088/0953-8984/13/14/313
Примечания : Cited References: 14
Предметные рубрики: MAGNETIC-PROPERTIES
LIGHT-SCATTERING
CUGEO3
S=1/2
Ключевые слова (''Своб.индексиров.''): antiferromagnetic materials--approximation theory--chemical bonds--electron transport properties--monte carlo methods--particles (particulate matter)--quantum theory--thermal effects--antiferromagnetic alternating chains--excitation spectrum--interchain exchange--mean-field approximation--quantum monte carlo method--singlet gaps--spin-singlet excitations--energy gap
Аннотация: The spectrum of the two-particle spin-singlet (DeltaS(z) = 0, +/-1) excitations of a weakly coupled antiferromagnetic spin-1/2 alternating (J(1) +/- delta) chain is calculated using a mean-field approximation for the interchain exchange (J(2)) by the quantum Monte Carlo method. The bandwidth change of these excitations, the mass gaps in the singlet-singlet excitation spectrum, the top boundaries of the bands and the velocities of these excitations are estimated as functions of the alternating bond delta. The temperatures at which the singlet gaps close are determined.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P. B., Ovchinnikov S. G., Avramov P. V., Chernozatonskii L.A., Fedorov D.G.
Заглавие : Atypical quantum confinement effect in silicon nanowires
Место публикации : J. Phys. Chem. A. - WASHINGTON: AMER CHEMICAL SOC, 2008. - Vol. 112, Is. 40. - С. 9955-9964. - OCT 9. - ISSN 1089-5639, DOI 10.1021/jp805069b
Примечания : Cited Reference Count: 25. - Гранты: This work was in part partially 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) as well as by Russian Fund of Basic Researches (grant 08-02-01096) (L.A.C.). P.V.A. acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute for Fundamental Chemistry. The geometry of all presented structures was visualized by ChemCraft software.SUP25/SUP L.A.C. acknowledges I. V. Stankevich for help and fruitful discussions. P.B.S. is grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for access to a cluster computer for quantum-chemical calculations.Финансирующая организация: Japan Science and Technology Agency (JST); Russian Fund of Basic Researches [08-02-01096]
Предметные рубрики: ELECTRONIC-STRUCTURE
OPTICAL-PROPERTIES
SI
DENSITY
WIRES
EXCHANGE
ATOMS
DOTS
Ключевые слова (''Своб.индексиров.''): electric wire--energy gap--gallium alloys--mathematical models--nanostructured materials--nanostructures--nanowires--quantum confinement--quantum electronics--semiconductor quantum dots--silicon--ami methods--band gaps--blue shifts--dinger equations--linear junctions--monotonic decreases--quantum confinement effects--quantum dots--semiempirical--silicon nanowires--system sizes--theoretical models--nanocrystalline silicon--nanowire--quantum dot--silicon--article--chemistry--electron--quantum theory--electrons--nanowires--quantum dots--quantum theory--silicon
Аннотация: The quantum confinement effect (QCE) of linear junctions of silicon icosahedral quantum dots (IQD) and pentagonal nanowires (PNW) was studied using DFT and semiempirical AM1 methods. The formation of complex IQD/PNW structures leads to the localization of the HOMO and LUMO on different parts of the system and to a pronounced blue shift of the band gap; the typical QCE with a monotonic decrease of the band gap upon the system size breaks down. A simple one-electron one-dimensional Schrodinger equation model is proposed for the description and explanation of the unconventional quantum confinement behavior of silicon IQD/PNW systems. On the basis of the theoretical models, the experimentally discovered deviations from the typical QCE for nanocrystalline silicon are explained.
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