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The interplay of phonon and magnetic mechanism of pairing in strongly correlated electron system of high-Tc cuprates / S. G. Ovchinnikov, E. I. Shneyder // Seventh International Conference on New Theoreties, Discoveries & Applications of Superconductors and Related Materials and Zhongguancun International Consortium of R&D of Superconductivity Technology Inaugurating Meeting : May 13-16, 2009, Beijing, China. - Ст. S1E0900

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Shneyder, E. I.; Шнейдер, Елена Игоревна; International Conference on New Theoreties, Discoveries & Applications of Superconductors and Related Materials(17 ; 2009 ; MAY ; Beijing, China); Zhongguancun International Consortium of R&D of Superconductivity Technology Inaugurating Meeting(2009 ; MAY ; Beijing, China)
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Spin-phonon coupling in CuCrS2 probed by inelastic neutron scattering [Text] / J. C.E. Rasch, M. Böhm [et al.] // DPG (Deutsche Physicalische Gesellschaft) Spring Meeting : Dresden, 22nd - 27th of March, 2009. - Ст. Th-D-2.4-06. - P367

Доп.точки доступа:
Rasch, J. C. E.; Böhm, M.; Schefer, J.; Mutka, H.; Abramova, M. G. ; Vasilyeva, I.; DPG - spring meeting of the Division Condensed Matter(2009 ; Mar. ; Dresden, Germany)
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First-principles calculations to investigate optical, phonon and electronic properties of quaternary sulfides SrRECuS3 (RE = La, Nd, Tm) / V. A. Chernyshev, A. V. Ruseikina, M. V. Grigoriev [et al.] // Inorg. Chem. Commun. - 2024. - Vol. 165. - Ст. 112449, DOI 10.1016/j.inoche.2024.112449. - Cited References: 43. - This work was supported by The Ministry of Science and Higher Education of the Russian Federation (project No. FEUZ-2023-0017) . - ISSN 1387-7003. - ISSN 1879-0259
Кл.слова (ненормированные):
Rare-earth elements -- Quaternary sulfide -- Optical properties -- Ab initio calculations -- Spectroscopy
Аннотация: The structure and properties of three layered heterometallic quaternary sulfides SrLaCuS3, SrNdCuS3 and SrTmCuS3 were studied for the first time using first-principles calculations in the stoichiometric and nonstoichiometric approximations. The applied DFT-based computations were performed using a hybrid functional with the contribution of nonlocal exchange in the Hartree-Fock formalism. It was revealed that the nonstoichiometry of SrLaCuS3 and SrNdCuS3 must be considered for modeling phonon spectra, elastic properties and band gaps. The wavenumbers and types of the Raman and "silent" modes at the Г-point were determined. From the analysis of displacement vectors, the degree of participation of ions in each mode was determined. The elastic constants and elastic moduli of the reported sulfides were calculated.

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Держатели документа:
Institute of Natural Sciences and Mathematics, Ural Federal University named after the First President of Russia B.N. Yeltsin, Ekaterinburg 620002, Russian Federation
University of Tyumen, Tyumen 625003, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russian Federation
Scientific and Educational and Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University named after the First President of Russia B.N. Yeltsin, Ekaterinburg 620002, Russian Federation

Доп.точки доступа:
Chernyshev, V. A.; Ruseikina, A. V.; Grigoriev, M. V.; Krylova, S. N.; Крылова, Светлана Николаевна; Safin, D. A.
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Gavrichkov, V. A.
Lattice source for charge and spin inhomogeneity in 2D perovskite cuprates / V. A. Gavrichkov, S. I. Polukeev // Phys. B: Condens. Matter. - 2024. - Vol. 673. - Ст. 415457, DOI 10.1016/j.physb.2023.415457. - Cited References: 31. - We acknowledge the support of the Russian Science Foundation through grant RSF No. 22-22-00298 . - ISSN 0921-4526. - ISSN 1873-2135
Кл.слова (ненормированные):
Charge inhomogeneity -- Jahn–Teller (pseudo-) effect -- Doped 2D perovskite cuprates -- Phonon chirality
Аннотация: In the work we highlight the structural features of 2D perovskite cuprates (tilted CuO6 octahedra with different orientation with respect to spacer rocksalt layers), where sources of charge and spin inhomogeneity can be hidden. We used the impurity Anderson model with the Jahn–Teller(JT) local cells to show the charge inhomogeneity arises at any low doping concentration x, but disappears when the doping level exceeds threshold concentration xc, and the smaller the magnitudes xc, the larger the area of regions with JT pseudo effect. It is expected that spontaneous chiral symmetry breaking in the dynamic JT state of the stripe CuO2 layer as a whole can lead to the appearance of the goldstone phonon mode. As consequence, the giant thermal Hall effect could be observed in the 2D perovskite cuprates with CuO6 octahedra, rather than with CuO4 squares, e.g. in the Tl-based n layer cuprates or cuprates based on infinite-layer CaCuO2 structure.

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Держатели документа:
L. V. Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, 660036, Krasnoyarsk, Russia

Доп.точки доступа:
Polukeev, S. I.; Полукеев, Семен Игоревич; Гавричков, Владимир Александрович
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    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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Krylova, S. N.
Calculation of the phonon spectrum of PbMnBO4 crystal using density functional theory / S. N. Krylova // Crystallogr. Rep. - 2023. - Vol. 68, Is. 5. - P. 788-796, DOI 10.1134/S1063774523600436. - Cited References: 31. - This study was supported by the Russian Foundation for Basic Research, project no. 21-52-12018 NNIO_а . - ISSN 1063-7745. - ISSN 1562-689X
Аннотация: The phonon dispersion and Raman spectrum of the PbMnBO4 ferromagnetic crystal have been calculated within the density functional theory. Imaginary phonon branches have been observed at the points Y, Z, and Г and along the X–S direction of the Brillouin zone, which indicates structural instability and a possible phase transition with variation in external factors (temperature and pressure). The shapes of vibrations and symmetry types of the normal modes of the crystal at the center of the Brillouin zone have been determined. The calculation results are compared with the experimental and theoretical spectra from other studies. It is shown that the vibrational mode of highest intensity at 692.5 cm–1 in the spectrum and the mode at 272.3 cm–1, corresponding to the experimental modes at 690.5 and 224.7 cm–1, are bending vibrations of oxygen atoms in distorted MnO6 octahedra.

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Публикация на русском языке Крылова, Светлана Николаевна. Расчет фононного спектра кристалла PbMnBo4 в рамках теории функционала плотности [Текст] / С. Н. Крылова. - 10 с. // Кристаллография. - 2023. - Т. 68 № 5. - С. 799-808

Держатели документа:
Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, 660036, Krasnoyarsk, Russia

Доп.точки доступа:
Крылова, Светлана Николаевна
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Oreshonkov, A. S.
Phonon dynamics in MoSi2N4: insights from DFT calculations / A. S. Oreshonkov, E. V. Sukhanova, Z. I. Popov // Phys. Chem. Chem. Phys. - 2023. - Vol. 25, Is. 43. - P. 29831-29841, DOI 10.1039/D3CP02921B. - Cited References: 74. - The authors acknowledge financial support from Russian Science Foundation (project №21-73-20183, https://rscf.ru/project/21-73-20183/) . - ISSN 1463-9076. - ISSN 1463-9084
Кл.слова (ненормированные):
monolayer -- bulk -- Raman spectrum -- nanostructure -- stability
Аннотация: We have reported the density functional theory investigations on the monolayer, 2 layered and bulk MoSi2N4 in three structural modifications called as α1 [Science, DOI: 10.1126/science.abb7023], α2 and α3 [Adv. Funct. Mater., DOI: 10.1002/adfm.202214050]. We showed that in the case of monolayers the difference in total energies is less than 0.1 eV between α1 and α3 phases, and less than 0.2 eV between α1 and α2 geometries. The most energetically favorable layer stacking for the bulk structures of each phase was investigated. All considered modifications are dynamically stable from a single layer to a bulk structure in energetically favorable stacking. Raman spectra for the monolayer, 2 layered and bulk structures were simulated and the vibrational analysis was performed. The main difference between in the obtained spectra is associated with the position of the strongest band which depends on the Mo-N bond length. According to the obtained data, we can conclude that Raman line at 348 cm–1 in the experimental spectra of MoSi2N4, can have more complex explanation then just Γ-point Raman-active vibration as was discussed before in [Science, DOI: 10.1126/science.abb7023].

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Держатели документа:
Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, Moscow 119334, Russia
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center, KSC SB RAS, Krasnoyarsk 660036, Russia
School of Engineering and Construction, Siberian Federal University, Krasnoyarsk 660041, Russia
Moscow Institute of Physics and Technology, Institutsky lane 9, Dolgoprudny, Moscow region, Russia

Доп.точки доступа:
Sukhanova, E. V.; Popov, Z. I.; Орешонков, Александр Сергеевич
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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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Fluctuations of the multiplicity of Co3+ ions and softening of the phonon spectrum of rare-earth cobalt oxides / Y. S. Orlov, V. A. Dudnikov, A. E. Sokolov [et al.] // JETP Letters. - 2022. - Vol. 115, Is. 10. - P. 615-619, DOI 10.1134/S0021364022100575. - Cited References: 25. - This work was supported by the Russian Science Foundation (project no. 18-12-00022) . - ISSN 0021-3640
Аннотация: An unconventional temperature dependence of infrared absorption spectra of rare-earth cobalt oxides LaCoO3 and GdCoO3 has been studied experimentally and theoretically in the temperature range of 3.2–550 K. A quite strong softening of the optical phonon mode has been detected, which cannot be explained by standard lattice anharmonicity. It has been shown that the redshift of the phonon spectrum is due to the e-lectron–phonon coupling quadratic in the lattice displacement and to fluctuations of the multiplicity of Co3+ ions.

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Публикация на русском языке Флуктуации мультиплетности ионов Co3+ и смягчение фононного спектра редкоземельных оксидов кобальта [Текст] / Ю. С. Орлов, В. А. Дудников, А. Э. Соколов [и др.] // Письма в ЖЭТФ. - 2022. - Т. 115 Вып. 9-10. - С. 650-655

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

Доп.точки доступа:
Orlov, Yu. S.; Орлов, Юрий Сергеевич; Dudnikov, V. A.; Дудников, Вячеслав Анатольевич; Sokolov, A. Е.; Соколов, Алексей Эдуардович; Ovchinnikova, T. M.; Shestakov, N. P.; Шестаков, Николай Петрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
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10.

Unfolding the terahertz spectrum of soft porous crystals: rigid unit modes and their impact on phonon properties / A. E. J. Hoffman, I. Senkovska, A. S. Krylov [et al.] // International Conference on Metal-Organic Frameworks and Open Frameworks Compounds (MOF 2022) : book of abstracts. - 2022. - P. 254

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Держатели документа:
Center for Molecular Modeling, Ghent University, Belgium
Institute of Inorganic Chemistry, Dresden University of Technology, Germany
Kirensky Institute of Physics, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Hoffman, A. E. J.; Senkovska, I.; Krylov, A. S.; Крылов, Александр Сергеевич; Kaskel, S.; Speybroeck, V. V.; International Conference on Metal-Organic Frameworks and Open Frameworks Compounds(8 ; 2022 ; Sept. 4-7 ; Dresden)
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