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    Рогинский, Е. М.
    Неэмпирические подходы при изучении фазовых переходов и барическое поведение фононов в молекулярных кристаллах / Е. М. Рогинский, А. С. Крылов, Ю. Ф. Марков // Наноматер. и нанострукт. - XXI век. - 2015. - Т. 6, № 2. - С. 21-27. - Библиогр.: 12 . - ISSN 2225-0999
   Перевод заглавия: Ab initio approaches used by phase transition study and phonons pressure behaviour in molecular crystals
Кл.слова (ненормированные):
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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Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Крылов, Александр Сергеевич; Krylov, A. S.; Марков, Ю. Ф.; Markov Yu. F; Roginskii E. M.
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Zinenko, V. I.
The nonempirical calculation of the cation ordering and lattice dynamics in the solid solutions of PbSc1/2Nb1/2O3 and PbSc1/2Ta1/2O3 / V. I. Zinenko, S. N. Sofronova ; ed.: A Kaplyanskii, A Akimov, Akimov, // 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. - P. 3047-3051, DOI 10.1002/pssc.200405286. - Cited References: 10 . - ISBN 3-527-40588-7

РУБ Physics, Condensed Matter

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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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Akademgorokok, Russia
ИФ СО РАН

Доп.точки доступа:
Sofronova, S. N.; Софронова, Светлана Николаевна; Зиненко, Виктор Иванович
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Zinenko, V. I.
Lattice dynamics and the phase transition from the cubic phase to the tetragonal phase in the LaMnO3 crystal within the polarizable-ion model / V. I. Zinenko, M. S. Pavlovskii // Phys. Solid State. - 2007. - Vol. 49, Is. 9. - P. 1749-1758, DOI 10.1134/S1063783407090235. - Cited References: 23 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
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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Держатели документа:
Russian Acad Sci, Siberian Div, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Pavlovskii, M. S.; Павловский, Максим Сергеевич; Зиненко, Виктор Иванович
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Zamkova, N. G.
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) / N. G. Zamkova, V. I. Zinenko ; ed. B Perrin [et al.] // 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, DOI 10.1088/1742-6596/92/1/012162. - Cited References: 14 . - ISBN 1742-6588

РУБ Physics, Condensed Matter
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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Держатели документа:
[Zamkova, N. G.
Zinenko, V. I.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Akademgorodok, Russia
ИФ СО РАН
L v Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, Akademgorodok, 660036, Russian Federation

Доп.точки доступа:
Zinenko, V. I.; Зиненко, Виктор Иванович; Perrin, B. \ed.\; Bonello, B. \ed.\; Devos, A. \ed.\; Duquesne, JY. \ed.\; Duquesne, Y. \ed.\; Замкова, Наталья Геннадьевна
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Unidirectional Amplification and Shaping of Optical Pulses by Three-Wave Mixing with Negative Phonons / A. K. Popov [и др.] // The 4th International Conference on Metamaterials, Photonic Crystals and Plasmonics (META’13) : Proceedings. - 2013. - P. 35-40. - 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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Доп.точки доступа:
Popov, A. K.; Shalaev, M. I.; Шалаев, Михаил Игоревич; Myslivets, S. A.; Мысливец, Сергей Александрович; Slabko, V. V.; Слабко, Виталий Васильевич; International Conference on Metamaterials, Photonic Crystals and Plasmonics(4 ; 2013 ; March ; 18-22 ; Sharjah, United Arab Emirates)
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Unidirectional amplification and shaping of optical pulses by three-wave mixing with negative phonons / A. K. Popov [et al.] // Appl. Phys. A. - 2013. - Vol. 115, Is. 2. - P. 523-529, DOI 10.1007/s00339-013-8078-4. - 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. . - ISSN 0947-8396. - ISSN 1432-0630

РУБ Materials Science, Multidisciplinary + Physics, Applied
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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Держатели документа:
Univ Wisconsin, Stevens Point, WI 54481 USA
Purdue Univ, Birck Nanotechnol Ctr, W Lafayette, IN 47907 USA
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Popov, A. K.; Попов, Александр Кузьмич; Shalaev, M. I.; Шалаев, Михаил Игоревич; Myslivets, S. A.; Мысливец, Сергей Александрович; Slabko, V. V.; Слабко, Виталий Васильевич; 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]
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Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phase transitions / A. E.J. Hoffman, I. Senkovska, J. Wieme [et al.] // J. Mater. Chem. A. - 2022. - Vol. 10, Is. 33. - P. 17254-17266, DOI 10.1039/d2ta01678h. - 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 . - ISSN 2050-7488
Кл.слова (ненормированные):
Calculations -- Crystalline materials -- Lattice vibrations -- Phonons -- Vibration analysis -- Ab initio -- Building blockes -- Dynamics calculations -- Low-frequency phonon -- Metalorganic frameworks (MOFs) -- Phase transition mechanisms -- Porous crystals -- Rigid unit modes -- Terahertz spectrum -- Unfoldings -- Organometallics
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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Держатели документа:
Center for Molecular Modeling, Ghent University, Technologiepark 46, Zwijnaarde, 9052, Belgium
Inorganic Chemistry I, Technische Universitat Dresden, Bergstra?e 66, Dresden, 01187, Germany
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Hoffman, A. E.J.; Senkovska, I.; Wieme, J.; Krylov, A. S.; Крылов, Александр Сергеевич; Kaskel, S.; Van Speybroeck, V.
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Surface phonons in molecular-crystals / V. G. Podoprigora [et al.] // Phys. Status Solidi B. - 1987. - Vol. 139, Is. 1. - P. 109-115, DOI 10.1002/pssb.2221390108. - Cited References: 9 . - ISSN 0370-1972

РУБ Physics, Condensed Matter

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Держатели документа:
Acad of Sciences of the USSR, Krasnoyarsk, USSR, Acad of Sciences of the USSR, Krasnoyarsk, USSR
КНЦ СО РАН
Доп.точки доступа:
Podoprigora, V. G.; Подопригора, Владимир Георгиевич; Remizov, I. A.; Shabanov, V. F.; Шабанов, Василий Филиппович; Botvich, A. N.
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Selective excitation of E-1(LO) and A(1)(LO) phonons with large wave vectors in the Raman spectra of hexagonal InN / V. Y. Davydov [et al.] // Phys. Rev. B. - 2009. - Vol. 80, Is. 8. - Ст. 81204, DOI 10.1103/PhysRevB.80.081204. - 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." . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
SCATTERING
RESONANCE
Кл.слова (ненормированные):
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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Держатели документа:
[Davydov, V. Yu.
Klochikhin, A. A.
Smirnov, A. N.
Strashkova, I. Yu.] AF Ioffe Phys Tech Inst, St Petersburg 194021, Russia
[Klochikhin, A. A.] Inst Nucl Phys, St Petersburg 350000, Russia
[Krylov, A. S.] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia
[Lu, Hai
Schaff, William J.] Cornell Univ, Dept Elect & Comp Engn, Ithaca, NY 14853 USA
[Lee, H. -M.
Hong, Y. -L.
Gwo, S.] Natl Tsing Hua Univ, Dept Phys, Hsinchu 30013, Taiwan
ИФ СО РАН
Ioffe Physical-Technical Institute, 194021 St. Petersburg, Russian Federation
Nuclear Physics Institute, 350000 St. Petersburg, Russian Federation
Kirensky Institute of Physics, 60036 Krasnoyarsk, Russian Federation
Department of Electrical and Computer Engineering, Cornell University, Ithaca, NY 14853, United States
Department of Physics, National Tsing-Hua University, Hsinchu 30013, Taiwan

Доп.точки доступа:
Davydov, V. Yu.; Klochikhin, A. A.; Smirnov, A. N.; Strashkova, I. Y.; Krylov, A. S.; Крылов, Александр Сергеевич; Lu, H.; Schaff, W. J.; Lee, H. M.; Hong, Y. L.; Gwo, S.; RFBR [09-02-01280]; NSC-RFBR [08-02-92003-HHC]
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10.

Roginskii, E. M.
Lattice Dynamics and Baric Behavior of Phonons in the Hg2Br2 Model Ferroelastics / E. M. Roginskii, A. S. Krylov, Y. F. Markov // Phys. Solid State. - 2019. - Vol. 61, Is. 2. - P. 187-191, DOI 10.1134/S1063783419020227. - 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. . - ISSN 1063-7834
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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Публикация на русском языке Рогинский Е. М. Динамика решеток и барическое поведение фононов в модельных сегнетоэластиках Hg2Br2 [Текст] / Е. М. Рогинский, А. С. Крылов, Ю. Ф. Марков // Физ. тверд. тела. - 2019. - Т. 61 Вып. 2. - С. 325-329

Держатели документа:
Ioffe Institute, St. Petersburg, 194021, Russian Federation
Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Markov, Y. F.
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