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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Smirnov M. B., Roginskii E. M., Kazimirov V. Y., Smirnov K. S., Baddour-Hadjean R., Pereira-Ramos J. P., Zhandun V. S.
Заглавие : Spectroscopic and computational study of structural changes in γ-LiV2O5 cathodic material induced by lithium intercalation
Место публикации : J. Phys. Chem. C: American Chemical Society, 2015. - Vol. 119, Is. 36. - P.20801-20809. - ISSN 1932-7447, DOI 10.1021/acs.jpcc.5b05540
Примечания : Cited References: 36. - This work was supported by the international collaboration program between the Centre National de la Recherche Scientifique (CNRS) of France and the Russian Foundation for Basic Research (RFBR), LIBASTRAM CNRS Project 6094, and RFBR Grant 13-03-91052.
Предметные рубрики: AUGMENTED-WAVE METHOD
LIXV2O5 SYSTEM
AB-INITIO
VANADIUM PENTOXIDE
RAMAN-SPECTROSCOPY
LI INTERCALATION
OXIDE
V2O5
TRANSITION
TRANSITION
Аннотация: Structure, electronic states, and vibrational dynamics of γ-LiV2O5 were studied by combined use of quantum-chemical calculations and Raman spectroscopy. The spin-polarized DFT+U calculations correctly mimic the structural changes induced by the Li intercalation into the V2O5 framework. The analysis of the density of electronic states shows that the electrons of Li atoms are transferred to the Vb atoms and are aligned in ferromagnetic order. The charge distribution in the system reflects the change of valence state of the Vb atoms from 5+ to 4+, and it is in line with changes of Vb–O bond lengths. The calculated Raman spectrum of the γ-LiV2O5 structure is in line with the experimental Raman spectra that allows a reliable assignment of all prominent Raman peaks. Comparison of the spectra of γ-LiV2O5 and γ'-V2O5 indicates spectral signatures of structural changes induced by the Li insertion into the γ'-V2O5 lattice. Results of the study present the opportunity of using Raman spectroscopy for characterization of structural modifications of the vanadate framework upon intercalation of guest species.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Рогинский Е. М., Крылов, Александр Сергеевич, Марков Ю. Ф.
Заглавие : Неэмпирические подходы при изучении фазовых переходов и барическое поведение фононов в молекулярных кристаллах
Место публикации : Наноматер. и нанострукт. - XXI век: Радиотехника, 2015. - Т. 6, № 2. - С. 21-27. - ISSN 2225-0999
Примечания : Библиогр.: 12
Ключевые слова (''Своб.индексиров.''): ab initio--фононы--сегнетоэластики--фазовые переходы--раман-спектроскопия--динамика решетки--phonon--ferroelastics--phase transition--raman spectra--lattice dynamics
Аннотация: При изучении барического поведения фононного спектра кристаллов Hg2Cl2 были предсказаны теоретически и обнаружены экспериментально в низкосимметричной, ромбической фазе мягкие моды из различных высокосимметричных точек зоны Бриллюэна (ЗБ), частоты которых уменьшается при повышении давления. В раман спектрах наблюдается мягкий фонон, который смягчается вплоть до критического давления c = 9,2 ГПа, выше которого полностью исчезает, что свидетельствует в пользу второго структурного фазового перехода, обнаруженного в настоящей работе, в кристаллах Hg2Cl2. Показано, что в случае молекулярных или квазимолекулярных кристаллов для корректного описания электронной структуры важно учитывать дисперсионные дальнодействующие поправки функционала зарядовой плотности.Under the study of phonon spectra pressure behaviour of Hg2Cl2 crystals the soft modes at the set of high-symmetry Brillouin zone(BZ) points was predicted theoretically and observed experimentally. The frequency of soft modes reduces under pressure. In the raman spectra soft mode at the center of BZ was observed and studied. The frequency of soft mode decrease at the hydrostatic pressure up to P c = 9.2 GPa and disappears at higher pressure in spectra. Such changes in spectra points to the existence of the second phase transition observed in the present work. It was shown that in the case of molecular crystals the long-range dispersion corrections of the electron density functional is required for a proper electronic structure description.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Рогинский Е. М., Крылов, Александр Сергеевич, Марков Ю. Ф., Смирнов М. Б.
Заглавие : Динамика решеток и барическое поведение фононов в кристаллах Hg2Cl2 при высоких гидростатических давлениях
Коллективы : International seminar on ferroelastic physics, Международный семинар по физике сегнетоэластиков, Российская академия наук, Воронежский государственный технический университет
Место публикации : The Eighth Int. Sem. on Ferroelastic Phys.: book of abstracts. - 2015. - P.16
Примечания : Библиогр.: 3 назв.

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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Roginskii E. M., Krylov A. S., Markov Y. F., Smirnov M. B.
Заглавие : Lattice dynamics and baric behavior of phonons in Hg2Cl2 crystals at high hydrostatic pressures
Место публикации : Bull. Russ. Acad. Sci. Phys.: Allerton Press, 2016. - Vol. 80, Is. 9. - P.1033-1037. - ISSN 10628738 (ISSN), DOI 10.3103/S1062873816090409
Примечания : Cited References: 12
Ключевые слова (''Своб.индексиров.''): chlorine compounds--crystal lattices--density functional theory--hydraulics--hydrostatic pressure--inorganic compounds--density functionals--high hydrostatic pressure--intermolecular interactions--orthorhombic phase--phonon spectrum--range dispersion--structural phase transition--theoretical modeling--phonons
Аннотация: A theoretical model based on long-range dispersion corrections of the charge density functional is proposed for model Hg2Cl2 calomel crystals, typical representatives of molecular inorganic compounds where the intermolecular interaction is found to play an important role. This model successfully describes the electronic state and the phonon spectrum of the above crystal, predicts the earlier unstudied phase transition at high hydrostatic pressure. Study of the baric behavior of the phonon spectrum with Raman spectroscopy observes the soft mode in the low-symmetry orthorhombic phase with the frequency softening as the pressure rises. Pressures above 9 GPa considerably transform the Raman spectra, indicating a structural phase transition. © 2016, Allerton Press, Inc.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Roginskii E. M., Krylov A. S., Ershov A. A., Voronov V. N.
Заглавие : Structural, electronic and vibrational properties of LaF3 according to density functional theory and Raman spectroscopy
Коллективы : RFBR [17-52-53031, 16-02-00102]; Ministry of Education and Science of the Russian Federation; Krasnoyarsky regional fund of scientific support and scientific-technical activity
Место публикации : J. Phys.: Condens. Matter. - 2018. - Vol. 30, Is. 25. - Ст.255901. - ISSN 0953-8984, DOI 10.1088/1361-648X/aac452. - ISSN 1361-648X(eISSN)
Примечания : Cited References: 39. - The reported study was funded by RFBR according to the research project No. 17-52-53031 and 16-02-00102. It was partially supported by the Ministry of Education and Science of the Russian Federation and the 'Krasnoyarsky regional fund of scientific support and scientific-technical activity'. The computations were performed using facilities of the Computational Centre of the Research Park of St. Petersburg State University.
Предметные рубрики: CRYSTAL-STRUCTURE
NEUTRON-DIFFRACTION
NANOPARTICLES
CONDUCTIVITY
Ключевые слова (''Своб.индексиров.''): laf3--tysonite structure--dft--electronic structure--lattice vibrations--raman spectroscopy
Аннотация: Crystal structure of LaF3 single crystal is refined in tysonite-type trigonal unit cell P c1 using density functional theory calculations and Raman spectroscopy. It is shown that trigonal structure with P c1 space group is more energy-efficient than hexagonal structure with space group P63 cm. Simulated Raman spectra obtained using LDA approximation is in much better agreement with experimental data than that obtained with PBE and PBEsol functionals of GGA. The calculated frequency value of silent mode B 2 in case of hexagonal structure P63 cm was found to be imaginary (unstable mode), thus the energy surface obtains negative curvature with respect to the corresponding normal coordinates of the mode which leads to instability of the hexagonal structure in harmonic approximation. The A 1g line at 214 cm−1 in Raman spectra of LaF3 related to the translation of F2 ions along c axis can be connected with F2 ionic conductivity.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grishina S., Kodera P., Uriarte L. M., Dubessy J., Oreshonkov A. S., Goryainov S., Simko F., Yakovlev I., Roginskii E. M.
Заглавие : Identification of anhydrous CaCl2 and KCaCl3 in natural inclusions by Raman spectroscopy
Место публикации : Chem. Geol. - 2018. - Vol. 493. - P.532-543. - ISSN 00092541 (ISSN), DOI 10.1016/j.chemgeo.2018.07.017
Примечания : Cited References: 52. - The manuscript was greatly benefited from revisions of Dr. Matthew Steele-MacInnis and anonymous Reviewer. The authors are grateful to Dr. Sharigin V. for providing the sample and photograph of the chloride segregation from Udachnaya-East pipe, Dr. Mazurov M.P. for providing apatite and forsterite samples and Dr. Polozov A. for drawing the map. The computations were performed using facilities of the Computational Centre of the Research Park of St. Petersburg State University. This work is financially supported by the Russian Foundation for Basic Research (grants 15-05-09345 , 18-05-00682 ) and VEGA grant 1/0560/15.
Ключевые слова (''Своб.индексиров.''): polymorphs cacl2--raman spectra--magma-salt interaction--chlorocalcite--daughter mineral--ab initio calculations
Аннотация: Anhydrous chlorides - CaCl2, and KCaCl3 (chlorocalcite) were identified as mineral inclusions in halite from the Siberian Large Igneous Province at the contact of magmatic intrusions and evaporates. Chlorocalcite was also found as daughter mineral in polyphase hypersaline inclusions. While Raman spectra of KCaCl3 (chlorocalcite) in natural inclusions are similar to spectra of synthetic analogue, the Raman spectra of natural CaCl2 do not correspond to the published Raman spectra of synthetic CaCl2. Simulations of Raman spectra using ab initio density-functional theory (DFT) allowed us to calculate the spectra of individual polymorphs of CaCl2 and to discriminate anhydrous CaCl2 phases in natural inclusions and synthetic CaCl2. In the spectrum of the Pbcn polymorph of CaCl2 twelve different peaks could be identified at 74, 95, 99, 107, 124, 158, 164, 179, 212, 236, 244, 256 cm−1 in contrast to five peaks in the spectrum of the Pnnm polymorph of CaCl2 at 115, 157, 160, 211 and 252 cm−1. Naturally occurring CaCl2 in inclusions in halite consist of Pbcn polymorph only, which probably results from a mechanical stress on cooling from magmatic to ambient temperatures. However, the Raman spectra of the synthetic CaCl2 corresponds to the Pnnm phase with small contributions of the Pbcn phase. Raman spectra of synthetic KCaCl3 with main peaks at 58, 67, 90, 97, 133, 139, 147, 193 cm−1 agrees well with the spectra of chlorocalcite in the natural inclusions. Positions of each atom in the KCaCl3 structure were refined using the density-functional theory. There are no imaginary phonon modes for the optimized structure, indicating that the structure of KCaCl3 is stable. Calculated Raman spectrum is in a good agreement with the Raman spectrum of synthetic and natural KCaCl3 samples.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gerasimova Y.V., Oreshonkov A. S., Laptash N. M., Krylov A. S., Aliev A. R., Roginskii E. M.
Заглавие : Raman scattering and phase transitions in (NH4)3TiF7
Место публикации : J. Raman Spectrosc. - 2018. - Vol. 49, Is. 7. - P.1230-1235. - ISSN 03770486 (ISSN), DOI 10.1002/jrs.5374
Примечания : Cited References: 18
Ключевые слова (''Своб.индексиров.''): (nh4)3tif7--lattice dynamics--order–disorder--reconstructive phase transition--symmetry lowering
Аннотация: Raman spectra of (NH4)3TiF7 within spectral range 10–3,400 cm−1 at temperatures 8–370 K are recorded, which revealed 2 phase transitions at temperatures T1 = 355 K and T2 = 283 K. First principles calculations of lattice dynamics and assignment of the observed lines to specific vibrational types are performed. The first phase transition is classified as an “order–disorder” one. Manifestation of 97 cm−1 vibration (mixed translational [NH4 + F7]) evidences the creation of the hydrogen bond between ammonium group and free fluorine atom, indicating to reconstructive type of phase transition an T2 = 283 K. The emergence of a large number of vibrational lines in Raman spectra at low temperatures proves symmetry lowering of NH4 tetrahedra with the simultaneous ordering of TiF6 octahedra.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kitaev Y. E., Roginskii E. M., Zhandun V. S.
Заглавие : The nature of the intermediate phase in K3Na(SeO4)2 crystals: three possible transition paths of the trigonal-monoclinic phase transition
Место публикации : Phase Transit. - 2018. - Vol. 91, Is. 11. - P.1135-1146. - ISSN 01411594 (ISSN), DOI 10.1080/01411594.2018.1498497
Примечания : Cited References: 26
Ключевые слова (''Своб.индексиров.''): phase transition--glaserite crystals--ab initio--soft modes
Аннотация: Three different transition paths of the phase transition from the high-symmetry trigonal P 3 m1 to the low-symmetry monoclinic phase C2/c in K3Na(SeO4)2 crystals have been analyzed using ab initio calculations based on the density functional theory (DFT) as well as programs and retrieval tools of the Bilbao Crystallographic server (BCS). We conclude that the intermediate state observed in experiments within 346–329 K temperature range consists of a mixture of two monoclinic phases C2/m and C2/c, both with the primitive cell doubled along the z-axis. Both monoclinic phases result from the softening of the double-degenerated zone-edge soft phonon A3+.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Roginskii E. M., Krylov A. S., Markov, Yu. F.
Заглавие : Effects of pressure-induced phase transition in model Hg2Br2 ferroelastics
Коллективы : Presidium of the Russian Academy of Sciences [1.4, 1.8]
Место публикации : Tech. Phys. Lett. - 2018. - Vol. 44, Is. 9. - P.757-760. - ISSN 1063-7850, DOI 10.1134/S1063785018090110. - ISSN 1090-6533(eISSN)
Примечания : Cited References: 11. - This study was supported in part by programs no. 1.4 "Urgent Problems of Low-Temperature Physics" and no. 1.8 "Condensed-Matter Physics and New-Generation Materials" of the Presidium of the Russian Academy of Sciences.
Предметные рубрики: HG2I2
Аннотация: Raman spectra of model improper ferroelastics (Hg2Br2 crystals) have been analyzed in a wide range of hydrostatic pressures. The baric dependences of the phonon frequencies are obtained. The revealing and anomalous behavior of the soft mode, which is genetically related to the acoustic phonon (ТА1) at the Brillouin zone boundary (point X) of the tetragonal phase, are most interesting. The buildup of the second acoustic phonon (ТА2) from the same point has also been found in the ferroelastic-phase spectra, and its baric behavior has been investigated. The splitting of doubly degenerate phonons of the Eg symmetry has been revealed at fairly high pressures and explained.
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Grishina S., Kodera P., Uriarte L. M., Oreshonkov A. S., Maximovich Y., Roginskii E. M., Imko F.
Заглавие : Application of Raman spectroscopy for identification of anhydrous CaCl2, KCaCl3 and K3NaFeCl6 in natural inclusions
Коллективы : Annual Meeting of the German Crystallographic Society, Deutschen Gesellschaft für Kristallographie, Jahrestagung
Место публикации : Zeitschrift für Kristallographie : Supplemente: 26 Jahrestagung Deutschen Gesellschaft für Kristallographie : abstracts. - 2018. - Vol. 38. - P.121. - ISBN 978-3-11-059599-4
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