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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zamkova N. G., Zhandun V. S., Zinenko V. I.
Заглавие : First-principles calculations of ferroelectric properties in AA`BB`O6 double perovskites with different types of cation ordering
Место публикации : Phys. status solidi B. - 2013. - Vol. 250, Is. 9. - P.1888-1897. - ISSN 0370-1972, DOI 10.1002/pssb.201349084
Ключевые слова (''Своб.индексиров.''): density functional theory--double perovskites--ferroelectrics--polarization
Аннотация: First-principles calculations of lattice dynamics and polarization properties have been performed for double perovskite ABiBNbO6 (A - alkali metal Na, Rb, and B - trivalent metal Sc, Lu). Three possible types of A- and B-site cation ordering are studied: layer and columnar ordering of A-site cations with rocksalt ordering of B-site cations, and layer ordering of both cations. The ground state of all compounds is polar with a large value of polarization for all types of cation ordering. For some compounds we obtain spontaneous polarization of 0.7-1.0Cm-2 that is twice the BaTiO3 value. For RbBiScNbO6 the lowest-energy state has layer ordering of both A- and B-site cations, which is rare for compounds with double-perovskite structure.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krylov A. S., Sofronova S. N., Kolesnikova E. M., Vtyurin A. N., Isaenko L. I.
Заглавие : Lattice dynamics of oxyfluoride Rb2KMoO3F3
Коллективы : International Symposium on Ferroic Domains and Micro- to Nanoscopic Structures, Russia/CIS/Baltic/Japan Symposium on Ferroelectricity
Место публикации : Ferroelectrics: Taylor & Francis LTD, 2012. - Vol. 441. - P.52-60. - ISSN 0015-0193, DOI 10.1080/00150193.2012.743791
Примечания : Cited References: 23
Предметные рубрики: PHASE-TRANSITIONS
RAMAN-SCATTERING
ELPASOLITE
CRYSTALS
DISORDER
SPECTRA
CS
Ключевые слова (''Своб.индексиров.''): oxyfluorides--lattice dynamics--ramam measurements
Аннотация: The complete Raman spectra of oxyfluoride Rb2KMoO 3F3 were obtained. At T ≈ 185 K phase transitions were found. Lattice dynamics of disordered structures of the investigated compound was simulated, and "soft" vibrational modes were found in the calculated spectrum. Copyright © Taylor & Francis Group, LLC.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krylov A. S., Krylova S. N., Vtyurin A. N., Laptash N. M., Kocharova A. G.
Заглавие : Raman scattering study of temperature phase transitions in (NH4)3MoO3F3
Коллективы : European Meeting on Ferroelectricity
Место публикации : European Meeting on Ferroelectricity (12 ; 2011 ; 26 June - 1 July ; Bordeaux, France). Ferroelectrics: Taylor & Francis LTD, 2012. - Vol. 430. - P.65-70. - 6. - ISSN 0015-0193, DOI 10.1080/00150193.2012.677694
Примечания : Cited References: 16. - Authors wish to thank prof. I. N. Flerov for their valuable support and useful discussions. This work has been financially supported by grants RFFBR 09-02-00062, 11-02-98002-r_sibir, SS - 4645.2010.2.
Предметные рубрики: OXYFLUORIDE
(NH4)3WO3F3
Ключевые слова (''Своб.индексиров.''): (nh4)(3)moo3f3--temperature phase transitions--raman scattering
Аннотация: Raman scattering spectra of (NH4)3MoO3F3 crystal have been studied in temperature range from 77 to 377 K. Parameters of Raman lines have been quantitatively analyzed. Transitional anomalies were found in the internal modes octahedral groups MоO3F3 and ammonium groups at 297 K. The ferroelectric phase transition (297 K) in (NH4)3MoO3F3 is associated with the partly ordering of octahedral MоO3F3 and the ammonium cations. The ferroelastic phase transition (205 K) is associated with the further ordering of octahedral MоO3F3.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Mikhaleva E. A., Flerov I. N., Bondarev V. S., Gorev M. V., Vasiliev A. D., Davydova T. N.
Заглавие : Electrocaloric and barocaloric effects in some ferroelectric hydrosulfates and triglycinesulfate
Коллективы : European Meeting on Ferroelectricity
Место публикации : European Meeting on Ferroelectricity (12 ; 2011 ; 26 June - 1 July ; Bordeaux, France). Ferroelectrics: Taylor & Francis LTD, 2012. - Vol. 430. - P.78-83. - ISSN 0015-0193, DOI 10.1080/00150193.2012.677717
Примечания : Cited References: 14. - This work was supported by the Council on Grants from the President of the Russian Federation for Support of Leading Scientific Schools (project no, Nsh - 4645.2010.2).
Предметные рубрики: PHASE-TRANSITIONS
AMMONIUM
RbHSO4
Ключевые слова (''Своб.индексиров.''): ferroelectrics--phase transitions--electrocaloric and barocaloric effects
Аннотация: A comparative analysis of electrocaloric and barocaloric efficiency of order-disorder ferroelectrics Rbx(NH4)1-xHSO4 and TGS is performed. A good agreement was found between intensive electrocaloric effects measured experimentally and calculated using electric equation of state. Barocaloric effects were evaluated analyzing the experimental data on heat capacity and T-p phase diagrams. In some crystals under study the same adiabatic temperature change can be produced by low pressure and rather high electric field.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gorev M. V., Bondarev V. S., Raevskaya S. I., Ivliev M. P., Raevskii I. P., Flerov I. N.
Заглавие : Studies of the heat capacity and thermal expansion of the Na0.95K0.05NbO3 solid solution
Коллективы : Council on Grants from the President of the Russian Federation for Support of Leading Scientific Schools of the Russian Federation [NSh-4828.2012.2]; Russian Foundation for Basic Research [12-02-31799 mol_a]
Место публикации : Phys. Solid State: MAIK Nauka-Interperiodica / Springer, 2014. - Vol. 56, Is. 2. - P.367-372. - ISSN 1063-7834, DOI 10.1134/S1063783414020115. - ISSN 1090-6460
Примечания : Cited References: 27. - This study was supported by the Council on Grants from the President of the Russian Federation for Support of Leading Scientific Schools of the Russian Federation (grant no. NSh-4828.2012.2) and the Russian Foundation for Basic Research (project no. 12-02-31799 mol_a).
Предметные рубрики: SODIUM NIOBATE
PHASE-TRANSITIONS
TEMPERATURE-RANGE
SINGLE-CRYSTALS
KNBO3
FERROELECTRICS
DIFFRACTION
OCTAHEDRA
Аннотация: The heat capacity and thermal expansion of ceramic samples of the Na0.95K0.05NbO3 solid solution have been investigated over a wide temperature range of 100-750 K. The observed anomalies in the heat capacity and thermal expansion at T (4) = 297 K, T (3) = 535 K, T (2) = 665 K, and T (1) a parts per thousand 710 K correspond to the sequences of phase transitions N - Q - G - S - T1. It has been shown that, as a result of the phase transitions, the unit cell volume at T (4) and T (2) decreases, and at T (3) and T (1), increases with increasing temperature. The directions of the shift of the phase transition temperatures induced by hydrostatic pressure have been determined. It has been established that all structural transformations are accompanied by relatively small variations in the entropy. Different mechanisms of the structural distortions have been discussed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Vtyurin A. N., Krylov A. S., Krylova S. N., Goryainov S. V., Voronov V. N., Oreshonkov A. S.
Заглавие : Hydrostatic pressure-induced phase transitions in Rb2KInF 6 and Rb2KScF6 crystals : Raman spectra and lattice dynamics simulations
Коллективы : International Symposium on Ferroic Domains and Micro- to Nanoscopic Structures, Russia/CIS/Baltic/Japan Symposium on Ferroelectricity
Место публикации : Ferroelectrics: Taylor & Francis, 2012. - Vol. 440. - P.100-104. - ISSN 0015-0193, DOI 10.1080/00150193.2012.743375
Примечания : Cited References: 10. - This work has been financially supported by grants: Russian Foundation for Basic Research (project nos. 11-02-98002-r_sibir' and 09-02-00062), the Siberian Branch of the Russian Academy of Sciences (integration project no. 101), and the Council on Grants from the President of the Russian Federation (grant no. HSh-4645.2010.2).
Ключевые слова (''Своб.индексиров.''): rb2kinf6--rb2kscf6--phase transitions--raman scattering--lattice dynamics
Аннотация: Raman scattering spectra of Rb2KInF6 and Rb2KScF6 crystals have been studied under hydrostatic pressure up to 5.3 GPa at room temperature. Results are interpreted within semiempirical simulations of the lattice dynamics. Observed phase transitions both in Rb2KInF6 and Rb2KScF6 crystals are associated with condensation of soft F-1g phonon mode. High-pressure phases for both crystals are supposed to be of C2/m space group.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zamkova N. G., Zinenko V. I., Shinkorenko A. S.
Заглавие : Effect of Ca 2+ ion substitution by the trivalent ions (Sc 3+, In 3+, La 3+, Bi 3+) on the ferroelectric instability in orthorhombic CaTiO3
Место публикации : Ferroelectrics: Special Issue: Professor Wolfgang Kleemann in honor of his 70th birthday: Taylor & Francis, 2012. - Vol. 426. - P.132-138. - ISSN 0015-0193, DOI 10.1080/00150193.2012.671657. - ISSN 1563-5112
Примечания : Cited References: 9. - This work was supported by the Russian Foundation for Basic Research (project no. 09-02-00067)
Ключевые слова (''Своб.индексиров.''): ferroelectric--polarization--lattice dynamics
Аннотация: Vibration frequencies of instable ferroelectric modes, as well as dependencies of crystal energy on ion's displacement amplitudes of these modes in doped compounds Ca1–x A x Ti1–x/4□ x /4O3 (space group Pbmn) with А–Sc3+, In3+, La3+, Bi3+ (□–vacancy) have been calculated in the framework of generalized nonparametric Gordon–Kim model. To compensate excessive positive charge the vacancies were considered to be at Ti4+ sites. Calculations were carried out in the «average» crystal approximation for the impurity concentration x = 0.25. For this purpose 40 atoms’ supercell sets with the different ordering of the heterovalent ions Ca2+ and impurity А3+ have been considered. Every type of impurity has been found to induce ferroelectric instability in doped compounds.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Gavrilova T. A., Kesler V. G., Molokeev M. S., Aleksandrov K. S.
Заглавие : Structural and electronic parameters of ferroelectric K3WO3F3
Коллективы :
Место публикации : Solid State Commun. - 2010. - Vol. 150, Is. 43-44. - P.2085-2088. - ISSN 0038-1098, DOI 10.1016/j.ssc.2010.09.023
Примечания : Cited References: 34. - This study was partly supported by RFBR (Grant 09-02-00062) and SB RAS (Grant 34).
Предметные рубрики: CORE-LEVEL SPECTROSCOPY
PHASE-TRANSITIONS
RHEED ANALYSIS
SURFACE
OXYFLUORIDE
ELPASOLITE
(NH4)(2)KWO3F3
SUBSTITUTION
TEMPERATURE
DIFFRACTION
Ключевые слова (''Своб.индексиров.''): ferroelectrics--chemical synthesis--electronic structure--photoelectron spectroscopies
Аннотация: The low-temperature ferroelectric G2 polymorph of K3WO3F3 oxyfluoride is formed by chemical synthesis. The electronic parameters of G2-K3WO3F3 have been measured by X-ray photoelectron spectroscopy under excitation with Al K alpha radiation (1486.6 eV). Detailed spectra have been recorded for all element core levels and Auger lines. The chemical bonding effects in the WO3 F-3 and WO6 octahedrons are considered by using the binding energy difference Delta BE(O-W) = BE(O 1s) BE(W 4f(7/2)). (C) 2010 Elsevier Ltd. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aleksandrov K. S., Vtyurin A. N., Gerasimova J. V., Krylov A. S., Laptash N. M., Voyt E. I., Kocharova A. G., Surovtsev S. V.
Заглавие : Raman spectra and ordering processes in alcaline-tungsten oxyfluorides
Коллективы : Russian-CIS-Baltic-Japanese symposium on ferroelectricity
Место публикации : Ferroelectrics: Taylor & Francis LTD, 2007. - Vol. 347. - P.79-85. - ISSN 0015-0193, DOI 10.1080/00150190601187070
Примечания : Cited References: 8
Предметные рубрики: PHASE-TRANSITIONS
ELPASOLITES
Аннотация: Raman spectra of perovskite-like (NH4)(3)WO3F3 (assigned below as A3), (NH4)(2)KWO3F3 (A2K), Cs-2(NH4)WO3F3 (C2A) oxyfluorides are obtained in a wide temperature range including transition points for A3 and A2 K crystals. Transition anomalies are found and analyzed. Transformation in A3 crystal is shown to be bound with octahedron groups ordering and H-bond formation, that is accompanied by cell volume multiplication, hardening and formation of complex discrete low frequency lattice spectrum. Same cell doubling was found in A2 K crystal, but without lattice ordering. C2A lattice stays disordered down to 15 K.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aleksandrov K. S., Voronov V. N., Vtyurin A. N., Goryainov S. V., Zamkova N. G., Zinenko V. I., Krylov A. S.
Заглавие : Pressure-induced phase transitions in ScF3 crystal-Raman spectra and lattice dynamics
Коллективы : Russian-CIS-Baltic-Japanese symposium on ferroelectricity
Место публикации : Ferroelectrics. - 2003. - Vol. 284. - P.205-219. - ISSN 0015-0193, DOI 10.1080/00150190390204691
Примечания : Cited References: 24
Предметные рубрики: SCATTERING
Ключевые слова (''Своб.индексиров.''): scf3--high pressure--phase transitions--raman scattering--ab initio lattice dynamics
Аннотация: New pressure-induced phases are found in normally cubic ScF3 crystal using polarizing microscopy and micro-Raman spectroscopy. Their supposed space groups are R (3) over barc, Z = 2 and Pnma, Z = 4. Using ab initio model cubic phase was shown to be stable at ambient pressure down to T = 0 K, while hydrostatic pressure brings one of the phonon branches down to negative squared frequencies. R-5 soft mode condensation results in the rhombohedric distortion of the cubic lattice with cell volume doubling. Calculated squared frequencies of the high pressure phase are positive, their number and values agree with experimental results.
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