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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) : Zinenko V. I., Sofronova S. N.
Заглавие : The nonempirical calculation of the cation ordering and lattice dynamics in the solid solutions of PbSc1/2Nb1/2O3 and PbSc1/2Ta1/2O3
Место публикации : 11th International Conference on Phonon Scattering in Condensed Matter (PHONONS 2004) (JUL 25-30, 2004, St Petersburg, RUSSIA): WILEY-V C H VERLAG GMBH, 2004. - P3047-3051. - ISBN 3-527-40588-7, DOI 10.1002/pssc.200405286
Примечания : Cited References: 10
Аннотация: An effective Hamiltonian for the study of Sc-Nb(Ta) cation ordering in PbSc1/2Nb(Ta)(1/2)O-3 solid solutions is written out. To determine the parameters of the effective Hamiltonian, a nonempirical calculation is performed within an ionic-crystal model taking into account the deformation, dipole and quadrupole polarizabilities of ions. The phase transition temperatures are calculated by mean field, cluster approximations and Monte-Carlo method. Within the same ionic-crystal model, we calculated the high-frequency permittivity, Born dynamic charges, and the phonon spectrum for a completely disordered and ordered phases. (C) 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zinenko V. I., Pavlovskii M. S.
Заглавие : Lattice dynamics and the phase transition from the cubic phase to the tetragonal phase in the LaMnO3 crystal within the polarizable-ion model
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2007. - Vol. 49, Is. 9. - P1749-1758. - ISSN 1063-7834, DOI 10.1134/S1063783407090235
Примечания : Cited References: 23
Предметные рубрики: NEUTRON-DIFFRACTION
PEROVSKITES
MANGANITES
PHONONS
Аннотация: The paper reports on the results of ab initio calculations of the static and dynamic properties of the LaMnO3 crystal with a perovskite structure in the cubic, rhombohedral, and orthorhombic phases. The calculations are performed within the ionic crystal model, which takes into account the deformability and polarizability of the ions. It is revealed that the spectrum of lattice vibrations in the cubic phase contains unstable vibrational modes, which occupy the phase space in the entire Brillouin zone. The eigenvectors of the softest mode at the boundary point R of the Brillouin zone are associated with the displacements of the oxygen ions and correspond to the "rotation" of the MnO6 octahedron. The condensation of one, two, and three components of this mode leads to the tetragonal, orthorhombic, and rhombohedral distortions of the structure. The structural phase transition is described in terms of the local mode approximation with the use of the double perovskite unit cell, in which the MnO6 octahedron is explicitly separated. The parameters of the model Hamiltonian are determined. The static properties are investigated by the Monte Carlo method. The calculated temperature of the phase transition from the cubic phase (9800 K) is considerably higher than the melting temperature of the crystal under investigation. The calculated frequencies of long-wavelength lattice vibrations in the experimentally observed orthorhombic and rhombohedral phases are in reasonable agreement with experimental data.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zamkova N. G., Zinenko V. I.
Заглавие : Lattice dynamics and ferroelectric phase transitions in solid solutions PbSc(1/2)Nb(1/2)O(3) and PbSc(1/2)Ta(1/2)O(3)
Разночтения заглавия :авие SCOPUS: Lattice dynamics and ferroelectric phase transitions in solid solutions PbSc1/2Nb1/2O3 and PbSc1/2Ta 1/2O3
Место публикации : 12TH INTERNATIONAL CONFERENCE ON PHONON SCATTERING IN CONDENSED MATTER (PHONONS 2007). Ser. Journal of Physics Conference Series: IOP PUBLISHING LTD, 2007. - Vol. 92: 12th International Conference on Phonon Scattering in Condensed Matter (PHONONS 2004) (JUL 15-20, 2007, Paris, FRANCE). - Ст.12162. - ISBN 1742-6588, DOI 10.1088/1742-6596/92/1/012162
Примечания : Cited References: 14
Предметные рубрики: PEROVSKITES
BATIO3
Аннотация: The calculation of the lattice dynamics and ferroelectric phase transitions for disordered and ordered solid solution PbSc(1/2)Nb(1/2)O(3) and PbSC(1/2)Ta(1/2)O(3) in the framework of the Gordon-Kim model are performed. The unstable ferroelectric modes were found in all cases. The model Hamiltonian for the study finite temperature behavior during for the ferroelectric phase transition is used. The transition temperatures, phase sequences and spontaneous polarizations are calculated by Monte-Carlo method.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Popov A. K., Shalaev M. I., Myslivets S. A., Slabko, V. V.
Заглавие : Unidirectional Amplification and Shaping of Optical Pulses by Three-Wave Mixing with Negative Phonons
Коллективы : International Conference on Metamaterials, Photonic Crystals and Plasmonics
Место публикации : The 4th International Conference on Metamaterials, Photonic Crystals and Plasmonics (META’13): Proceedings. - 2013. - P.35-40
Примечания : Библиогр.: 30 назв.
Аннотация: A possibility to greatly enhance frequency-conversion efficiency of stimulated Raman scattering is shown by making use of extraordinary properties of three-wave mixing of ordinary and backward waves. Such processes are commonly attributed to negative-index plasmonic metamaterials. This work demonstrates the possibility to replace such metamaterials that are very challenging to engineer by readily available crystals which support elastic waves with contradirected phase and group velocities. The main goal of this work is to investigate specific properties of indicated nonlinear optical process in short pulse regime and to show that it enables elimination of fundamental detrimental effect of fast damping of optical phonons on the process concerned. Among the applications is the possibility of creation of a family of unique photonic devices such as unidirectional Raman amplifiers and femtosecond pulse shapers with greatly improved operational properties.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Popov A. K., Shalaev M. I., Myslivets S. A., Slabko V. V.
Заглавие : Unidirectional amplification and shaping of optical pulses by three-wave mixing with negative phonons
Коллективы : US Air Force Office of Scientific Research [FA950-12-1-298]; US National Science Foundation [ECCS-1028353]; Presidium of the Russian Academy of Sciences [24-31]; Russian Federal Program on Science, Education and Innovation [14.A18.21.1942]
Место публикации : Appl. Phys. A: Springer, 2013. - Vol. 115, Is. 2. - P.523-529. - ISSN 0947-8396, DOI 10.1007/s00339-013-8078-4. - ISSN 1432-0630
Примечания : Cited References: 32. - This work was supported in parts by the US Air Force Office of Scientific Research under Grant No. FA950-12-1-298, by the US National Science Foundation under Grant No. ECCS-1028353, by the Presidium of the Russian Academy of Sciences under Grant No. 24-31 and by the Russian Federal Program on Science, Education and Innovation under Grant No. 14.A18.21.1942.
Предметные рубрики: LEFT-HANDED METAMATERIALS
2ND-HARMONIC GENERATION
INDEX METAMATERIALS
NONLINEAR OPTICS
PARAMETRIC AMPLIFICATION
COMPENSATING LOSSES
BACKWARD WAVES
OSCILLATOR
CRYSTALS
Аннотация: A possibility to greatly enhance frequency-conversion efficiency of stimulated Raman scattering is shown by making use of extraordinary properties of three-wave mixing of ordinary and backward waves. Such processes are commonly attributed to negative-index plasmonic metamaterials. This work demonstrates the possibility to replace such metamaterials that are very challenging to engineer by readily available crystals which support elastic waves with contra-directed phase and group velocities. The main goal of this work was to investigate specific properties of indicated nonlinear optical process in short-pulse regime and to show that it enables elimination of fundamental detrimental effect of fast damping of optical phonons on the process concerned. Among the applications is the possibility of creation of a family of unique photonic devices such as unidirectional Raman amplifiers and femtosecond pulse shapers with greatly improved operational properties.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Hoffman A. E.J., Senkovska I., Wieme J., Krylov A. S., Kaskel S., Van Speybroeck V.
Заглавие : Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions
Место публикации : J. Mater. Chem. A. - 2022. - Vol. 10, Is. 33. - P.17254-17266. - ISSN 20507488 (ISSN), DOI 10.1039/d2ta01678h
Примечания : Cited References: 80. - This work was financially supported by the Fund for Scientific Research Flanders (FWO), the Research Board of the Ghent University (BOF), the Deutsche Forschungsgemeinschaft (DFG, project number 448809307), and the Russian Foundation for Basic Research (RFBR, project number 21-52-12018). The authors thank Kerstin Zechel for sample synthesis. The computational resources and services used in this work were provided by the Flemish Supercomputer Center (VSC), funded by FWO and the Flemish Government
Аннотация: Phase transitions in flexible metal-organic frameworks or soft porous crystals are mediated by low-frequency phonons or rigid-unit modes. The alteration of specific building blocks may change the lattice dynamics of these frameworks, which can influence the phase transition mechanism. In this work, the impact of building block substitution on the rigid-unit modes in flexible MIL-53 analogs with a winerack topology will be investigated via ab initio lattice dynamics calculations. First, the accuracy of the theoretical simulations is verified via experimental Raman measurements, which provide unique fingerprint vibrations in the terahertz range to characterize the phase transition. Following analysis of the low-frequency vibrations shows that there exists a set of universal rigid-unit modes inducing translations and/or rotations of the building blocks. The theoretical results demonstrate that linker substitutions have a large effect on the rigid-unit mode frequencies, whereas this is less so for inorganic chain substitutions. These findings may help to rationally tune the phonon frequencies in soft porous crystals.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Podoprigora V. G., Remizov I. A., Shabanov V. F., Botvich A. N.
Заглавие : Surface phonons in molecular-crystals
Место публикации : Phys. Status Solidi B. - 1987. - Vol. 139, Is. 1. - P.109-115. - ISSN 0370-1972, DOI 10.1002/pssb.2221390108
Примечания : Cited References: 9
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Davydov V. Yu., Klochikhin A. A., Smirnov A. N., Strashkova I. Y., Krylov A. S., Lu H., Schaff W. J., Lee H. M., Hong Y. L., Gwo S.
Заглавие : Selective excitation of E-1(LO) and A(1)(LO) phonons with large wave vectors in the Raman spectra of hexagonal InN
Коллективы : RFBR [09-02-01280]; NSC-RFBR [08-02-92003-HHC]
Разночтения заглавия :авие SCOPUS: Selective excitation of E1 (LO) and A1 (LO) phonons with large wave vectors in the Raman spectra of hexagonal InN
Место публикации : Phys. Rev. B. - 2009. - Vol. 80, Is. 8. - Ст.81204. - ISSN 1098-0121, DOI 10.1103/PhysRevB.80.081204
Примечания : Cited References: 15. - We are thankful to B. N. Mavrin and A. N. Vtyurin for the arrangement NIR measurements and S. A. Permogorov for the critical reading of the manuscript. This work was supported by RFBR (Grant No. 09-02-01280), NSC-RFBR (Grant No. 08-02-92003-HHC), and the Program of RAS "New materials and structures."
Предметные рубрики: SCATTERING
RESONANCE
Ключевые слова (''Своб.индексиров.''): iii-v semiconductors--indium compounds--phonon dispersion relations--raman spectra--wide band gap semiconductors
Аннотация: It is shown that dispersions of E-1(LO) and A(1)(LO) modes of InN can be restored in a wide interval of wave vectors by studying impurity-induced first-order Raman scattering as a function of exciting light energy. It is also shown that due to the resonance character of scattering the observed phonon energies correspond to the wave vectors strictly defined by exciting photon energies. The frequencies of E-1(LO) and A(1)(LO) phonons at the Gamma point obtained by extrapolation to zero wave vectors were found to be 604 and 592 cm(-1), respectively.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Roginskii E. M., Krylov A. S., Markov Y. F.
Заглавие : Lattice Dynamics and Baric Behavior of Phonons in the Hg2Br2 Model Ferroelastics
Место публикации : Phys. Solid State. - 2019. - Vol. 61, Is. 2. - P.187-191. - ISSN 10637834 (ISSN), DOI 10.1134/S1063783419020227
Примечания : Cited References: 13. - This study was supported by the Presidium of the Russian Academy of Sciences, Programs no. 1.4 “Urgent Problems of Low-Temperature Physics” and no. 1.7 “Physics of Condensed Matter and New-Generation Materials.” The authors are grateful to Yu.E. Kitaev for fruitful discussions.
Аннотация: Raman spectra of Hg2Br2 model improper ferroelastic crystals have been investigated in a wide range of high hydrostatic pressures. Baric dependences of the phonon frequencies have been obtained; of greatest interest are the observed soft mode originating from the slowest TA1 acoustic branch at the Brillouin zone boundary (X point) of the tetragonal phase and the anomalous behavior of this mode. In the ferroelastic phase spectra, the ignition of the second acoustic TA2 from the same point has also been detected and its baric behavior has been studied. Under sufficiently high pressures, splitting of doubly degenerate phonons with the Eg symmetry has been observed and explained. The parameters of the Grüneisen constants have been determined from the baric dependences of the phonon frequencies and discussed.
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