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Calculation and Comparison of Electronic, Vibrational, Polarization, and Magnetic Properties of Double Perovskites CaMnTi2O6 and CaFeTi2O6 / N. D. Andryushin, V. I. Zinenko, M. S. Pavlovskii, A. S. Shinkorenko // J. Exp. Theor. Phys. - 2019. - Vol. 129, Is. 6. - P. 1036-1044, DOI 10.1134/S1063776119110013. - Cited References: 18. - This work was supported by the Russian Foundation for Basic Research (project no. 18-02-00130-a) . - ISSN 1063-7761
Кл.слова (ненормированные):
Antiferromagnetism -- Crystal lattices -- Density functional theory -- Electronic properties -- Ferroelectricity -- Ground state -- Iron compounds -- Perovskite -- Spin polarization
Аннотация: Vibrational, polarization, magnetic, and electronic properties of double perovskites CaMnTi2O6 and CaFeTi2O6 with a rare type of “column” ordering of divalent metal cations have been calculated based on the density functional theory. Analysis of the crystal lattice dynamics for paraelectric phase P42/nmc of both compounds has revealed that ferroelectric instability exists only in CaMnTi2O6. It is found that the structure distortion of the paraphrase of CaMnTi2O6 in the eigenvector of the unstable polar mode leads to a structure with the P42/nmc space group. The calculated spontaneous polarization for the ferroelectric phase of CaMnTi2O6 is Ps = 25 μC/cm2. The spin-polarization calculations have shown that the ground state is ferromagnetic in the CaFeTi2O6 crystal and antiferromagnetic in the CaMnTi2O6 crystal. The exchange interaction constants have been calculated using the Heisenberg model and the mean field approximation; the phase transition temperature for each compound has been estimated.

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Публикация на русском языке Расчет и сравнение электронных, колебательных, поляризационных и магнитных свойств двойных перовскитов CaMnTi2O6 и CaFeTi2O6 [Текст] / Н. Д. Андрюшин [и др.] // Журн. эксперим. и теор. физ. - 2019. - Т. 156 Вып. 6. - С. 1137-1146

Держатели документа:
Kirensky Institute of Physics, Federal Research Center “Krasnoyarsk Scientific Center,” Siberian Branch,Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Andryushin, N. D.; Андрюшин, Никита Дмитриевич; Zinenko, V. I.; Зиненко, Виктор Иванович; Pavlovskii, M. S.; Павловский, Максим Сергеевич; Shinkorenko, A. S.; Шинкоренко, Алексей Сергеевич
}
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Shinkorenko, A. S.
Ab initio investigation of physical properties and phase diagram of magnetic tetraborate crystals M+2B4O7 / A. S. Shinkorenko, V. I. Zinenko, M. S. Pavlovskii // Euro-asian symposium "Trends in magnetism" (EASTMAG-2019) : Book of abstracts / чл. конс. ком.: S. G. Ovchinnikov, N. V. Volkov [et al.] ; чл. прогр. ком. D. M. Dzebisashvili [et al.]. - 2019. - Vol. 2. - Ст. K.P20. - P. 354. - Cited References: 4 . - ISBN 978-5-9500855-7-4

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russia

Доп.точки доступа:
Ovchinnikov, S. G. \чл. конс. ком.\; Овчинников, Сергей Геннадьевич; Volkov, N. V. \чл. конс. ком.\; Волков, Никита Валентинович; Dzebisashvili, D. M. \чл. прогр. ком.\; Дзебисашвили, Дмитрий Михайлович; Zinenko, V. I.; Зиненко, Виктор Иванович; Pavlovskii, M. S.; Павловский, Максим Сергеевич; Шинкоренко, Алексей Сергеевич; Российская академия наук; Уральское отделение РАН; Институт физики металлов им. М. Н. Михеева Уральского отделения РАН; Уральский федеральный университет им. первого Президента России Б.Н. Ельцина; Российский фонд фундаментальных исследований; Euro-Asian Symposium "Trends in MAGnetism"(7 ; 2019 ; Sept. ; 8-13 ; Ekaterinburg); "Trends in MAGnetism", Euro-Asian Symposium(7 ; 2019 ; Sept. ; 8-13 ; Ekaterinburg)
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Shinkorenko, A. S.
Magnetic, electronic, and optical properties of the tetraborates NiB4O7 and CoB4O7 in three structural modifications / A. S. Shinkorenko, V. I. Zinenko, M. S. Pavlovskii // Phys. Solid State. - 2021. - Vol. 63, Is. 3. - P. 468-476, DOI 10.1134/S1063783421030173. - Cited References: 22. - This study was supported by the Russian Foundation for Basic Research, project no. 18-32-00919 mol_a . - ISSN 1063-7834. - ISSN 1090-6460

РУБ Physics, Condensed Matter

Кл.слова (ненормированные):
ab initio calculation -- behavior under pressure -- phase diagram -- dielectrics -- band structure -- magnetic properties
Аннотация: The physical properties of the NiB4O7 and CoB4O7 tetraborate compounds in three structural modifications with the sp. gr. Pbca, Cmcm, and P6522 have been calculated using the density functional theory in the VASP software package. The pressure dependences of the enthalpy of the compounds in the investigated structural modifications have been calculated. The calculated electron densities of states and band structures showed that the compounds under study in all the considered modifications are dielectrics with a band gap of 3–4 eV. The calculation of the magnetic exchange constants in the Heisenberg model have shown qualitative agreement with the experiment.

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Публикация на русском языке Шинкоренко, Алексей Сергеевич. Магнитные, электронные и оптические свойства тетраборатов NiB4O7 и CoB4O7 в трех структурных модификациях [Текст] / А. С. Шинкоренко, В. И. Зиненко, М. С. Павловский // Физ. тверд. тела. - 2021. - Т. 63 Вып. 3. - С. 376-384

Держатели документа:
Russian Acad Sci, Siberian Branch, Krasnoyarsk Sci Ctr, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Zinenko, V. I.; Зиненко, Виктор Иванович; Pavlovskii, M. S.; Павловский, Максим Сергеевич; Шинкоренко, Алексей Сергеевич; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [18-32-00919 mol_a]
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    Lattice dynamics in the double-helix antiferromagnet FeP / A. S. Sukhanov, S. E. Nikitin, M. S. Pavlovskii [et al.] // Phys. Rev. Research. - 2020. - Vol. 2, Is. 4. - Ст. 043405, DOI 10.1103/PhysRevResearch.2.043405. - Cited References: 57. - A.S.S. thanks D. A. Maksimov for fruitful discussions. I.V.M. thanks RSF 19-43-04129 for financial support in the frame of the joint DFG-RSF project, I.O.C. thanks the RFBR fund (grant 18-33-01282 [58]). D.S.I. acknowledges support from the German Research Foundation (DFG) under Grant No. IN 209/9-1, via the project C03 of the Collaborative Research Center SFB 1143 (project-id 247310070) at the TU Dresden and the Würzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum Matterials — ct.qmat (EXC 2147, project-id 390858490). S.A. acknowledges DFG funding No. AS 523∖4-1. This work used phonon explorer software for data analysis. Work at the University of Colorado-Boulder was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Office of Science, under Contract No. DE-SC0006939 . - ISSN 2643-1564
   Перевод заглавия: Динамика решетки в двухспиральном антиферромагнетике FeP
Рубрики:
Lattice dynamics
   Phonons
Аннотация: We present a comprehensive investigation of lattice dynamics in the double-helix antiferromagnet FeP by means of high-resolution time-of-flight neutron spectroscopy and ab initio calculations. Phonons can hybridize with the magnetic excitations in noncollinear magnets to significantly influence their properties. We observed a rich spectrum of phonon excitations, which extends up to ∼50 meV. We performed detailed analysis of the observed and calculated spectra for all high-symmetry points and high-symmetry directions of the Brillouin zone. We show that the DFT calculations quantitatively capture the essential features of the observed phonons, including both dispersions and scattering intensities. By making use of the detailed intensity comparison between the theory and the data, we were able to identify displacement vectors for the majority of the observed modes. The overall excellent agreement between the DFT predictions and the experimental results breaks down for the lowest mode at the Y point, whose energy is lower than calculated by ∼13%. The present study provides vital information on the lattice dynamics in FeP and demonstrates applicability of the DFT to novel pressure-induced phenomena in related materials, such as MnP and CrAs.

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Держатели документа:
Max Planck Institute for Chemical Physics of Solids, D-01187 Dresden, Germany
Institut für Festkörper- und Materialphysik, Technische Universität Dresden, D-01069 Dresden, Germany
Paul Scherrer Institute (PSI), CH-5232 Villigen, Switzerland
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Department of Physics, University of Colorado at Boulder, Boulder, Colorado 80309, USA
ISIS Facility, STFC, Rutherford Appleton Laboratory, Didcot, Oxfordshire OX11-0QX, United Kingdom
Leibniz Institute for Solid State and Materials Research Dresden, D-01069 Dresden, Germany
Lomonosov Moscow State University, 119991 Moscow, Russia
Würzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum Matter — ct.qmat, TU Dresden, D-01069 Dresden, Germany

Доп.точки доступа:
Sukhanov, A. S.; Nikitin, S. E.; Pavlovskii, M. S.; Павловский, Максим Сергеевич; Sterling, T. C.; Andryushin, N. D.; Андрюшин, Никита Дмитриевич; Cameron, A. S.; Tymoshenko, Y. V.; Walker, H. C.; Morozov, I. V.; Chernyavskii, I. O.; Aswartham, S.; Reznik, D.; Inosov, D. S.
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Pavlovskii, M. S.
Calculating the Lattice Dynamics in the RFe3(BO3)4 Crystals in the Quasi-Harmonic Approximation / M. S. Pavlovskii, N. D. Andryushin // Phys. Solid State. - 2019. - Vol. 61, Is. 11. - P. 2019-2025, DOI 10.1134/S106378341911026X. - Cited References: 14. - This study was supported by the Russian Science Foundation, project no. 17-72-10122. . - ISSN 1063-7834
Кл.слова (ненормированные):
lattice dynamics -- structural instability -- ab initio calculations -- phase transitions
Аннотация: The frequencies of lattice vibrations in the RFe3(BO3)4 (R = Pr, Nd, Tb, Dy, or Ho) crystals in the high-temperature R32 phase and their temperature dependence have been calculated using the quasi-harmonic approximation. It has been found that, at the boundary point Λ of the Brillouin zone, the frequency of the unstable vibration mode the structural phase transition R32 → P3121 is related to strong changes with temperature in the TbFe3(BO3)4, DyFe3(BO3)4, and HoFe3(BO3)4 crystals. With increasing temperature, the frequency of the soft mode stabilizes and takes a real value. No significant changes in the phonon spectra, including the boundary point Λ, with increasing temperature for the PrFe3(BO3)4 and NdFe3(BO3)4 crystals have been observed.

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Публикация на русском языке

Держатели документа:
Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Andryushin, N. D.; Павловский, Максим Сергеевич
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Shinkorenko, A. S.
Electronic structure, optical properties, and pressure behavior of the CdB4O7 and HgB4O7 compounds / A. S. Shinkorenko, V. I. Zinenko, M. S. Pavlovskii // Phys. Solid State. - 2018. - Vol. 60, Is. 9. - P. 1704-1711, DOI 10.1134/S1063783418090305. - Cited References: 23. - This study was supported by the Russian Foundation for Basic Research, project no. 16-32-00373mol_a on the equipment of the Center of Collective Use “Complex for Simulation and Data Processing for Mega-Science Facilities,” National Research Center “Kurchatov Institute.” . - ISSN 1063-7834
Аннотация: Ab initio calculations of the structural, electronic, and optical properties of the CdB4O7 and HgB4O7 tetraborate compounds in three structural modifications with the Pbca, Cmcm, and Pmn21 symmetry have been performed in the framework of the density functional theory using the VASP package. The calculations of the electronic band structure showed that these compounds in all the investigated modifications are dielectrics with a band gap of 2–4 eV. The calculation of the structural properties of the tetraborates under pressure showed that the phase transition between the Pbca and Pmn21 structures in cadmium and mercury tetraborates occurs under pressures of 4.8 and 4.7 GPa, respectively.

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Публикация на русском языке Шинкоренко, Алексей Сергеевич. Электронная структура, оптические свойства и поведение под давлением в соединениях CdB4O7 и HgB4O7 [Текст] / А. С. Шинкоренко, В. И. Зиненко, М. С. Павловский // Физ. тверд. тела. - 2018. - Т. 60 Вып. 9. - С. 1662–1668

Держатели документа:
Kirensky Institute of Physics, Federal Research Center “Krasnoyarsk Scientific Center,”, Russian Academy of Sciences, Siberian Branch, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Zinenko, V. I.; Зиненко, Виктор Иванович; Pavlovskii, M. S.; Павловский, Максим Сергеевич; Шинкоренко, Алексей Сергеевич
}
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Shinkorenko, A. S.
Electronic structure, magnetic, optical and polarization properties of the multiferroic CaMnTi2O6 by first principles / A. S. Shinkorenko, V. I. Zinenko, M. S. Pavlovski // Joint 14th Rus./CIS/Baltic/Japan Symp. on Ferroelectricity (RCBJSF)/ Young sci. school on the spect. studies of critical dynamics at struct. phase trans. : Abstract book / org. comm. A. N. Vtyurin ; progr. comm. I. N. Flerov. - 2018. - P. 148. - Cited References: . - ISBN 978-5-9651-1144-2

Материалы конференции

Доп.точки доступа:
Vtyurin, A. N. \org. comm.\; Втюрин, Александр Николаевич; Flerov, I. N. \progr. comm.\; Флёров, Игорь Николаевич; Zinenko, V. I.; Зиненко, Виктор Иванович; Pavlovskii, M. S.; Павловский, Максим Сергеевич; Шинкоренко, Алексей Сергеевич; Joint Russia/CIS/Baltic/Japan Symposium on Ferroelectricity(14 ; May 14-18, 2018 ; St. Perersburg); Young scientists school on the spectroscopic(May 14-18, 2018 ; St. Perersburg); Физико-технический институт им. А.Ф. Иоффе РАН; Санкт-Петербургский политехнический университет им. Петра Великого
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Magnon-polaron excitations in the noncollinear antiferromagnet Mn3Ge / A. S. Sukhanov [et al.] // Phys. Rev. B. - 2019. - Vol. 99, Is. 21. - Ст. 214445, DOI 10.1103/PhysRevB.99.214445. - Cited References: 53. - We thank S. E. Nikitin for many stimulating discussions. A.S.S. acknowledges support from the International Max Planck Research School for Chemistry and Physics of Quantum Materials (IMPRS-CPQM). Work at the TU Dresden was funded by the German Research Foundation (DFG) through projects B05 and C03 of the Collaborative Research Center SFB 1143 (project i.d. 247310070), Wurzburg-Dresden Cluster of Excellence ct.qmat (EXC 2147; project i.d. 39085490), and Priority Program SPP 2137 "Skyrmionics." . - ISSN 2469-9950. - ISSN 2469-9969

РУБ Materials Science, Multidisciplinary + Physics, Applied + Physics,
Рубрики:
TRIANGULAR SPIN CONFIGURATION
WEAK FERROMAGNETISM
MN3SN
Аннотация: We present detailed inelastic neutron scattering measurements of the noncollinear antiferromagnet Mn3Ge. Time-of-flight and triple-axis spectroscopy experiments were conducted at the temperature of 6 K, well below the high magnetic ordering temperature of 370 K. The magnetic excitations have a 5-meV gap and display an anisotropic dispersive mode reaching ~ 90 meV at the boundaries of the magnetic Brillouin zone. The spectrum at the zone center shows two additional excitations that demonstrate characteristics of both magnons and phonons. Ab initio lattice-dynamics calculations show that these can be associated with the magnon-polaron modes resulting from the hybridization of the spin fluctuations and the low-energy optical phonons. The observed magnetoelastic coupling agrees with the previously found negative thermal expansion in this compound and resembles the features reported in the spectroscopic studies of other antiferromagnets with similar noncollinear spin structures.

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Держатели документа:
Max Planck Inst Chem Phys Solids, D-01187 Dresden, Germany.
Tech Univ Dresden, Inst Festkorper & Mat Phys, D-01069 Dresden, Germany.
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Univ Paris Saclay, CEA Saclay, CNRS, Lab Leon Brillouin,CEA, F-91191 Gif Sur Yvette, France.
Rutherford Appleton Lab, STFC, ISIS Facil, Didcot OX11 0QX, Oxon, England.

Доп.точки доступа:
Sukhanov, A. S.; Pavlovskii, M. S.; Павловский, Максим Сергеевич; Bourges, P.h.; Walker, H. C.; Manna, K.; Felser, C.; Inosov, D. S.; International Max Planck Research School for Chemistry and Physics of Quantum Materials (IMPRS-CPQM); German Research Foundation (DFG) through project B05 of the Collaborative Research Center [SFB 1143, 247310070]; German Research Foundation (DFG) through project C03 of the Collaborative Research Center [SFB 1143, 247310070]; German Research Foundation (DFG) through Wurzburg-Dresden Cluster of Excellence ct.qmat [EXC 2147, 39085490]; German Research Foundation (DFG) [SPP 2137]
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Шинкоренко, Алексей Сергеевич.
Электронная структура, оптические свойства и поведение под давлением в соединениях CdB4O7 и HgB4O7 / А. С. Шинкоренко, В. И. Зиненко, М. С. Павловский // Физ. тверд. тела. - 2018. - Т. 60, Вып. 9. - С. 1662–1668, DOI 10.21883/FTT.2018.09.46381.069. - Библиогр.: 23. - Работа выполнена при финансовой поддержке гранта РФФИ 16-32-00373 мол\_а и с использованием оборудования Центра коллективного пользования "Комплекс моделирования и обработки данных исследовательских установок мега-класса" НИЦ "Курчатовский институт", http://ckp.nrcki.ru/. . - ISSN 0367-3294
Аннотация: В рамках теории функционала плотности с использованием пакета VASP из первых принципов выполнены расчеты структурных, электронных и оптических свойств соединений тетраборатов HgB4O7 и CdB4O7 в трех структурных модификациях с симметрией Pbca, Cmcm и Pmn21. Расчеты электронной зонной структуры показали, что исследуемые соединения во всех рассматриваемых модификациях являются диэлектриками с шириной запрещенной зоны 2-4 eV. Расчеты структурных свойств исследуемых тетраборатов под давлением показали, что фазовый переход между структурами Pbca и Pmn21 в тетраборате кадмия и тетраборате ртути происходит при давлениях 4.8 GPa и 4.7 GPa соответственно.

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Переводная версия Shinkorenko A. S. Electronic structure, optical properties, and pressure behavior of the CdB4O7 and HgB4O7 compounds [Текст] / A. S. Shinkorenko, V. I. Zinenko, M. S. Pavlovskii // Phys. Solid State. - 2018. - Vol. 60 Is. 9.- P.1704-1711

Держатели документа:
Институт физики им. Л.В. Киренского СО РАН (ФИЦ КНЦ СО РАН), Красноярск, Россия

Доп.точки доступа:
Зиненко, Виктор Иванович; Zinenko, V. I.; Павловский, Максим Сергеевич; Pavlovskii, M. S.; Shinkorenko, A. S.
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10.

    Phonon topology and winding of spectral weight in graphite / N. D. Andriushin, A. S. Sukhanov, A. N. Korshunov [et al.] // Phys. Rev. Lett. - 2023. - Vol. 131, Is. 24. - Ст. 246601, DOI 10.1103/PhysRevLett.131.246601. - Cited References: 42. - We thank R. Coldea for stimulating discussions. A. Bosak participated in the discussion and preparation of the experiment. We acknowledge financial support from the Swiss National Science Foundation, from the European Research Council under the grant Hyper Quantum Criticality (HyperQC), the German Research Foundation (DFG) through the Collaborative Research Center SFB 1143 (Project No. 247310070), and from the European Union Horizon 2020 research and innovation program under Marie Skłodowska-Curie Grant No. 884104. We acknowledge the European Synchrotron Radiation Facility (ESRF) for provision of synchrotron radiation facilities . - ISSN 0031-9007. - ISSN 1079-7114
   Перевод заглавия: Топология фононов и модуляция спектрального веса в графите
Аннотация: The topology of electronic and phonon band structures of graphene is well studied and known to exhibit a Dirac cone at the K point of the Brillouin zone. Here, we applied inelastic x-ray scattering (IXS) along with ab initio calculations to investigate phonon topology in graphite, the 3D analog of graphene. We identified a pair of modes that form a very weakly gapped linear anticrossing at the K point that can be essentially viewed as a Dirac cone approximant. The IXS intensity in the vicinity of the quasi-Dirac point reveals a harmonic modulation of the phonon spectral weight above and below the Dirac energy, which was previously proposed as an experimental fingerprint of the nontrivial topology. We illustrate how the topological winding of IXS intensity can be understood in terms of atomic displacements and highlight that the intensity winding is not in fact sensitive in telling quasi- and true Dirac points apart.

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Держатели документа:
Institut fur Festkorper- und Materialphysik, Technische Universitat Dresden, D-01069 Dresden, Germany
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Quantum Criticality and Dynamics Group, Paul Scherrer Institut, CH-5232 Villigen-PSI, Switzerland
Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, CH-5232 Villigen-PSI, Switzerland

Доп.точки доступа:
Andriushin, N. D.; Sukhanov, A. S.; Korshunov, A. N.; Pavlovskii, M. S.; Павловский, Максим Сергеевич; Rahn, M. C.; Nikitin, S. E.
}
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