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101 results on '"Smirnov, M.B."'

15. The Raman spectrum of the γ'-V2O5 polymorph: A combined experimental and DFT study

Author

Baddour-Hadjean, R., Smirnov, M.B., Kazimirov, V.Y., Smirnov, K.S., Pereira-Ramos, J.-P., Institut de Chimie et des Matériaux Paris-Est (ICMPE), Institut de Chimie du CNRS (INC)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), V.A. Fock Institute of Physics (NIF), St Petersburg State University (SPbU), Frank Laboratory of Neutron Physics [Dubna] (FLNP), Joint Institute for Nuclear Research (JINR), Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 (LASIRE), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Centrale Lille Institut (CLIL), and Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)

Subjects
γ′-V2O5, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Phonon spectrum, DFT, vibrational states, intercalation material
Abstract

Structure and vibrational dynamics of γ′-V2O5 synthesized from a pristine γ-LiV2O5 sample via a chemical oxidation route was studied by means of Raman spectroscopy and quantum-chemical calculations. The calculations based on density functional theory reliably reproduce the experimental structure of the γ′-V2O5 lattice. The calculated Raman spectrum agrees remarkably well with the experimental one. Making use of the agreement, a complete assignment of Raman bands to vibrations of particular structural units is proposed. The comparison of Raman spectra and structural features of α-V2O5 and γ′-V2O5 polymorphs allowed establishing reliable ‘structure–spectrum’ correlations and identifying Raman peaks characteristic for different structural units.

Published
2015

16. Atomistic mechanism of α-β phase transition in vanadium pentoxide

Author

Smirnov, M.B., Kazimirov, V.Y., Baddour-Hadjean, Rita, Smirnov, K., Pereira-Ramos, J.-P., V.A. Fock Institute of Physics (NIF), St Petersburg State University (SPbU), Frank Laboratory of Neutron Physics [Dubna] (FLNP), Joint Institute for Nuclear Research (JINR), Institut de Chimie et des Matériaux Paris-Est (ICMPE), Institut de Chimie du CNRS (INC)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 (LASIRE), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Centrale Lille Institut (CLIL), and Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)

Subjects
A. Oxides, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, D. Crystal structure, C. ab initio calculations, D. Phase transitions
Abstract

A mechanism of the α-β structural phase transition (SPT) in V2O5 is proposed. The driving force of the SPT is suggested to be the U5 shear strain transforming the orthorhombic unit cell of the α-phase into the monoclinic unit cell of the β-phase. According to the model, the SPT is characterized by a concerted displacement of V2O5 chains and is of martensitic type. Results of periodic DFT calculations performed for structures along the transformation path corroborate the proposed mechanism. The calculated height of the energy barrier is in a good agreement with the heat of transition determined experimentally for the inverse β-α transformation. Possible ways of the experimental verification of the proposed mechanism are discussed.

Published
2014

17. DFT-based chemical potential equalization models for silica polymorphs

Author

Sukhomlinov, S., Verstraelen, T., Smirnov, M.B., Smirnov, K.S., Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 (LASIRE), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Centrale Lille Institut (CLIL), Center for Molecular Modeling (CMM), Universiteit Gent = Ghent University [Belgium] (UGENT), Department of Physics, St Petersburg State University (SPbU), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), and Universiteit Gent = Ghent University (UGENT)

Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Published
2012

18. Raman and infrared spectra of doped La8+xSr2-y(SiO4)6O2+d compounds compared to the ab initio obtained spectroscopic characteristics of fully stoichiometric La8Sr2(SiO4)6O2

Author

Smirnov, M.B., Sukhomlinov, S., Mirgorodski, Andrei, Masson, Olivier, Bechade, Emilie, Colas, Maggy, Merle-Méjean, Thérèse, Julien, Isabelle, Thomas, Philippe, FocK Institute of Physics, University de Saint Petersbourg, Axe 3 : organisation structurale multiéchelle des matériaux, Science des Procédés Céramiques et de Traitements de Surface (SPCTS), Université de Limoges (UNILIM)-Ecole Nationale Supérieure de Céramique Industrielle (ENSCI)-Institut des Procédés Appliqués aux Matériaux (IPAM), Université de Limoges (UNILIM)-Université de Limoges (UNILIM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Limoges (UNILIM)-Ecole Nationale Supérieure de Céramique Industrielle (ENSCI)-Institut des Procédés Appliqués aux Matériaux (IPAM), Université de Limoges (UNILIM)-Université de Limoges (UNILIM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and Axe 1 : procédés céramiques

Subjects
oxide ion conductivity, infrared spectrum, Raman spectrum, lanthanum silicate, computer modeling, density functional theory
Abstract

International audience; Vibrational spectroscopy data were used to gain insight into the possible locations of extra oxygen ions introduced into La8+xSr2−y(SiO4)6O2+δ compounds to raise their ionic conductivity. Perturbations observed in the Raman and infrared spectra of these compounds with increasing δ were explained by using the ab initio calculation results for the fully stoichiometric (x = y = δ = 0) lattice. This allowed the inference that the extra oxygen ions are incorporated into La–O tunnel-like fragments inherent in the studied structures.

Published
2010

24. Phonons in Hexagonal InN. Experiment and Theory

Author

Davydov, V.Yu., primary, Klochikhin, A.A., additional, Smirnov, M.B., additional, Emtsev, V.V., additional, Petrikov, V.D., additional, Abroyan, I.A., additional, Titov, A.I., additional, Goncharuk, I.N., additional, Smirnov, A.N., additional, Mamutin, V.V., additional, Ivanov, S.V., additional, and Inushima, T., additional

Published
1999
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26. Phonon spectrum of wurtzite GaN and AlN

Author

Davydov, V.Yu, primary, Kitaev, Yu.E, additional, Goncharuk, I.N, additional, Tsaregorodtsev, A.M, additional, Smirnov, A.N, additional, Lebedev, A.O, additional, Botnaryk, V.M, additional, Zhilyaev, Yu.V, additional, Smirnov, M.B, additional, Mirgorodsky, A.P, additional, and Semchinova, O.K, additional

Published
1998
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37. Microdroplet Evolution Induced by a Laser Pulse.

Author

Smirnov, M.B., Skobelev, I.Yu., Magunov, A.I., Faenov, A.Ya., Pikuz, T.A., Fukuda, Y., Yamakawa, K., Akahane, Y., Aoyama, M., Inoue, N., and Ueda, H.

Subjects
*ULTRASHORT laser pulses, *LASERS, *OPTOELECTRONIC devices, *PLASMA gases, *PHYSICS
Abstract

Interaction between high-power ultrashort laser pulse and giant clusters (microdroplets) consisting of 109 to 1010 atoms is considered. The microdroplet size is comparable to the laser wavelength. A model of the evolution of a microdroplet plasma induced by a high-power laser pulse is developed, and the processes taking place after interaction with the pulse are analyzed. It is shown theoretically that the plasma is superheated: its temperature is approximately equal to the ionization potential of an ion having a typical charge. The microdroplet plasma parameters are independent of the pulse shape and duration. The theoretical conclusions are supported by experimental studies of x-ray spectra conducted at JAERI, where a 100-terawatt Ti–sapphire laser system was used to irradiate krypton and xenon microdroplets by laser pulses with pulse widths of 30 to 500 fs and intensities of 6×1016 to 2×1019W/cm2. © 2004 MAIK “Nauka / Interperiodica”. [ABSTRACT FROM AUTHOR]

Published
2004
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40. Experimental and theoretical studies of phonons in hexagonal lnN.

Author

Davydov, V. Yu, Emtsev, V.V., Goncharuk, I.N., Smirnov, A.N., Petrikov, V.D., Mamutin, V.V., Vekshin, V.A., Ivanov, S.V., Smirnov, M.B., and Inushima, T.

Subjects
THIN films, RAMAN effect, SAPPHIRES
Abstract

Studies the first- and second-order Raman scattering and infrared reflection for hexagonal InN layers grown on (0001) and (1102) sapphire substrates. Raman-active optical phonons observed; Ratio between the InN static dielectric constants for the ordinary and extraordinary directions.

Published
1999
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