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    Zamkova, N. G.
    First-principles calculations of ferroelectric properties in AA`BB`O6 double perovskites with different types of cation ordering / N. G. Zamkova, V. S. Zhandun, V. I. Zinenko // Phys. status solidi B. - 2013. - Vol. 250, Is. 9. - P. 1888-1897, DOI 10.1002/pssb.201349084 . - ISSN 0370-1972
   Перевод заглавия: Первопринципные расчеты сегнетоэлектрических свойств двойных перовскитов AA'BB'O6
Кл.слова (ненормированные):
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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Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zinenko, V. I.; Зиненко, Виктор Иванович; Замкова, Наталья Геннадьевна
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Lattice dynamics of oxyfluoride Rb2KMoO3F3 / A. S. Krylov [et al.] // Ferroelectrics. - 2012. - Vol. 441. - P. 52-60, DOI 10.1080/00150193.2012.743791. - Cited References: 23 . - ISSN 0015-0193

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
PHASE-TRANSITIONS
   RAMAN-SCATTERING
   ELPASOLITE
   CRYSTALS
   DISORDER
   SPECTRA
   CS
Кл.слова (ненормированные):
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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Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Sofronova, S. N.; Софронова, Светлана Николаевна; Kolesnikova, E. M.; Колесникова, Евгения Михайловна; Vtyurin, A. N.; Втюрин, Александр Николаевич; Isaenko, L. I.; International Symposium on Ferroic Domains and Micro- to Nanoscopic Structures(11th ; 20-24 Aug. 2012 ; Ekaterinburg, Russia); Russia/CIS/Baltic/Japan Symposium on Ferroelectricity(11 ; 2012 ; Aug. ; 20-24 ; Ekaterinburg)
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Raman scattering study of temperature phase transitions in (NH4)3MoO3F3 / A. S. Krylov [et al.] // Ferroelectrics. - 2012. - Vol. 430. - P. 65-70, DOI 10.1080/00150193.2012.677694. - 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. . - 6. - ISSN 0015-0193

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
OXYFLUORIDE
(NH4)3WO3F3
Кл.слова (ненормированные):
(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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Доп.точки доступа:
Krylov, A. S.; Крылов, Александр Сергеевич; Krylova, S. N.; Крылова, Светлана Николаевна; Vtyurin, A. N.; Втюрин, Александр Николаевич; Laptash, N. M.; Kocharova, A. G.; Кочарова, Алла Георгиевна; European Meeting on Ferroelectricity(12 ; 2011 ; 26 June - 1 July ; Bordeaux, France)
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Electrocaloric and barocaloric effects in some ferroelectric hydrosulfates and triglycinesulfate / E. A. Mikhaleva [et al.] // Ferroelectrics. - 2012. - Vol. 430. - P. 78-83, DOI 10.1080/00150193.2012.677717. - 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). . - ISSN 0015-0193

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
PHASE-TRANSITIONS
AMMONIUM
RbHSO4
Кл.слова (ненормированные):
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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Доп.точки доступа:
Mikhaleva, E. A.; Михалева, Екатерина Андреевна; Flerov, I. N.; Флёров, Игорь Николаевич; Bondarev, V. S.; Бондарев, Виталий Сергеевич; Gorev, M. V.; Горев, Михаил Васильевич; Vasiliev, A. D.; Васильев, Александр Дмитриевич; Davydova, T. N.; Давыдова, Тамара Николаевна; European Meeting on Ferroelectricity(12 ; 2011 ; 26 June - 1 July ; Bordeaux, France)
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Studies of the heat capacity and thermal expansion of the Na0.95K0.05NbO3 solid solution / M. V. Gorev [et al.] // Phys. Solid State. - 2014. - Vol. 56, Is. 2. - P. 367-372, DOI 10.1134/S1063783414020115. - 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). . - ISSN 1063-7834. - ISSN 1090-6460

РУБ Physics, Condensed Matter
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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Публикация на русском языке Исследования теплоемкости и теплового расширения твердого раствора Na0.95K0.05NbO3 [Текст] / М. В. Горев [и др.] // Физ. тверд. тела. - 2014. - Т. 56 Вып. 2. - С. 362-367

Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Inst Engn Phys & Radio Elect, Krasnoyarsk 660074, Russia
Southern Fed Univ, Inst Phys Res, Rostov Na Donu 344090, Russia

Доп.точки доступа:
Gorev, M. V.; Горев, Михаил Васильевич; Bondarev, V. S.; Бондарев, Виталий Сергеевич; Raevskaya, S. I.; Ivliev, M. P.; Raevskii, I. P.; Flerov, I. N.; Флёров, Игорь Николаевич; 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]
}
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Hydrostatic pressure-induced phase transitions in Rb2KInF 6 and Rb2KScF6 crystals : Raman spectra and lattice dynamics simulations / A. N. Vtyurin [et al.] // Ferroelectrics. - 2012. - Vol. 440. - P. 100-104, DOI 10.1080/00150193.2012.743375. - 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). . - ISSN 0015-0193
Кл.слова (ненормированные):
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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Доп.точки доступа:
Vtyurin, A. N.; Втюрин, Александр Николаевич; Krylov, A. S.; Крылов, Александр Сергеевич; Krylova, S. N.; Крылова, Светлана Николаевна; Goryainov, S. V.; Voronov, V. N.; Воронов, Владимир Николаевич; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; International Symposium on Ferroic Domains and Micro- to Nanoscopic Structures(11 ; 2012 ; Ekaterinburg); Russia/CIS/Baltic/Japan Symposium on Ferroelectricity(11 ; 2012 ; Aug. ; 20-24 ; Ekaterinburg)
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Zamkova, N. G.
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 / N. G. Zamkova, V. I. Zinenko, A. S. Shinkorenko // Ferroelectrics : Special Issue: Professor Wolfgang Kleemann in honor of his 70th birthday. - 2012. - Vol. 426. - P. 132-138, DOI 10.1080/00150193.2012.671657. - Cited References: 9. - This work was supported by the Russian Foundation for Basic Research (project no. 09-02-00067) . - ISSN 0015-0193. - ISSN 1563-5112

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter

Кл.слова (ненормированные):
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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Держатели документа:
[Zamkova, N. G.
Zinenko, V. I.
Shinkorenko, A. S.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk, Russia

Доп.точки доступа:
Zinenko, V. I.; Зиненко, Виктор Иванович; Shinkorenko, A. S.; Шинкоренко, Алексей Сергеевич; Замкова, Наталья Геннадьевна
}
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Structural and electronic parameters of ferroelectric K3WO3F3 / V. V. Atuchin [et al.] // Solid State Commun. - 2010. - Vol. 150, Is. 43-44. - P. 2085-2088, DOI 10.1016/j.ssc.2010.09.023. - Cited References: 34. - This study was partly supported by RFBR (Grant 09-02-00062) and SB RAS (Grant 34). . - ISSN 0038-1098

РУБ Physics, Condensed Matter
Рубрики:
CORE-LEVEL SPECTROSCOPY
   PHASE-TRANSITIONS
   RHEED ANALYSIS
   SURFACE
   OXYFLUORIDE
   ELPASOLITE
   (NH4)(2)KWO3F3
   SUBSTITUTION
   TEMPERATURE
   DIFFRACTION
Кл.слова (ненормированные):
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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Держатели документа:
[Atuchin, V. V.] SB RAS, Inst Semicond Phys, Lab Opt Mat & Struct, Novosibirsk 630090, Russia
[Gavrilova, T. A.] SB RAS, Inst Semicond Phys, Lab Nanolithog & Nanodiagnost, Novosibirsk 630090, Russia
[Kesler, V. G.] SB RAS, Inst Semicond Phys, Lab Phys Principles Integrated Microelect, Novosibirsk 630090, Russia
[Molokeev, M. S.
Aleksandrov, K. S.] SB RAS, Inst Phys, Lab Crystal Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН

Доп.точки доступа:
Atuchin, V. V.; Gavrilova, T. A.; Kesler, V. G.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Aleksandrov, K. S.; Александров, Кирилл Сергеевич
}
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Raman spectra and ordering processes in alcaline-tungsten oxyfluorides / K. S. Aleksandrov [et al.] // Ferroelectrics. - 2007. - Vol. 347. - P. 79-85, DOI 10.1080/00150190601187070. - Cited References: 8 . - ISSN 0015-0193

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
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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Доп.точки доступа:
Aleksandrov, K. S.; Александров, Кирилл Сергеевич; Vtyurin, A. N.; Втюрин, Александр Николаевич; Gerasimova, J. V.; Герасимова, Юлия Валентиновна; Krylov, A. S.; Крылов, Александр Сергеевич; Laptash, N. M.; Voyt, E. I.; Kocharova, A. G.; Кочарова, Алла Георгиевна; Surovtsev, S. V.; Russian-CIS-Baltic-Japanese symposium on ferroelectricity(8 ; 2006 ; May ; 15-19 ; Tsukuba, Japan)
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10.

Pressure-induced phase transitions in ScF3 crystal-Raman spectra and lattice dynamics / K. S. Aleksandrov [et al.] // Ferroelectrics. - 2003. - Vol. 284. - P. 205-219, DOI 10.1080/00150190390204691. - Cited References: 24 . - ISSN 0015-0193

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
SCATTERING
Кл.слова (ненормированные):
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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Доп.точки доступа:
Aleksandrov, K. S.; Александров, Кирилл Сергеевич; Voronov, V. N.; Воронов, Владимир Николаевич; Vtyurin, A. N.; Втюрин, Александр Николаевич; Goryainov, S. V.; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zinenko, V. I.; Зиненко, Виктор Иванович; Krylov, A. S.; Крылов, Александр Сергеевич; Russian-CIS-Baltic-Japanese symposium on ferroelectricity(7 ; 2002 ; Jun ; 24-28 ; St.-Petersburg)
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