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A Surface Wave Excitation by a Finite Phased Plane Waveguide Array with an Impedance Flange / Komarov S.A., Scherbinin V.V. // 12th International Conference on Mathematical Methods in Electromagnetic Theory, 2008, Odesa, Ukraine, 2008. pp. 314-316

Доп.точки доступа:
Komarov, S. A.; Scherbinin, V. V.; Щербинин, Всеволод Владиславович
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Electromagnetic Pulse Scattering by Dielectric Layer [Text] / Rykshin A., Zatsepin P., Komarov S.A. // 12th International Conference on Mathematical Methods in Electromagnetic Theory, 2008, Odessa, Ukraine, p. 20

Доп.точки доступа:
Rykshin, A.; Zatsepin, P.; Komarov, S. A.
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Unraveling dynamic Jahn-Teller effect and magnetism in FeTiF6×6H2O single crystal / M. S. Platunov, N. A. Fedorova, Yu. V. Pyastolova [et al.] // J. Alloys Compd. - 2024. - Vol. 999. - Ст. 175104, DOI 10.1016/j.jallcom.2024.175104. - Cited References: 51. - The authors thank the Joint Supercomputer Center (JSCC) of the Russian Academy of Sciences. The authors would like to express their sincere gratitude to the ID12 beamline staff their exceptional dedication and professionalism in performing the synchrotron experiment during the challenging circumstances of the COVID-pandemic. We are particularly grateful to the postdocs, scientists, and technicians who took part in the experiment, ensuring its successful completion. We also gratefully acknowledge the provision of beamtime (Proposal HC-4375) by the European Synchrotron Radiation Facility (ESRF). The access to this world-class facility was instrumental in obtaining the high-quality data that formed the basis of our research. We are deeply appreciative of the contributions of all involved, and we extend our heartfelt thanks to each and every one of them . - ISSN 0925-8388. - ISSN 1873-4669
Кл.слова (ненормированные):
Dynamic Jahn-Teller effect -- Density functional theory -- B3LYP -- Magnetic and electronic properties -- Mossbauer spectroscopy -- XMCD -- XANES
Аннотация: Hydrated iron fluoridotitanate (FeTiF6 × 6 H2O) single crystals are fascinating magnetic materials with unique properties. To understand the underlying mechanisms, this study combines X-ray absorption near-edge structure (XANES) and X-ray magnetic circular dichroism (XMCD) techniques, complemented by density functional theory (DFT) calculations. Polarization-dependent X-ray absorption spectroscopy, encompassing XANES and XMCD, is a powerful technique for probing the local structures and magnetic properties of materials. It is element-selective, bulk-sensitive, and compatible with a wide range of experimental conditions. In this study, we used XANES and XMCD spectroscopies to investigate the local structures and magnetic properties of Fe and Ti in FeTiF6 × 6 H2O single crystals. XANES analysis revealed distinct local environments around Fe and Ti, providing insights into their coordination environments. Element-selective magnetization measurement at the Fe K-edge demonstrated that iron sites in the oxidation state Fe2+ have an unambiguous paramagnetic contribution to the magnetization along the b-axis. Notably, the absence of an XMCD signal at the Ti K-edge confirmed the absence of a magnetic moment in Ti atoms within the crystal. DFT calculations corroborate the experimental findings and provide insights into the electronic structure and magnetic interactions. The combined results provide a comprehensive understanding of the dynamic Jahn-Teller effect in FeTiF6 × 6 H2O single crystals, highlighting the significance of polarization-dependent X-ray absorption spectroscopy in unraveling the intricate magnetic behavior of such materials. This study contributes to the fundamental understanding of magnetism in these materials and paves the way for the development of novel magnetic materials with tailored properties.

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Держатели документа:
Synchrotron Radiation Facility SKIF, Boreskov Institute of Catalysis SB RAS, Kol’tsovo 630559 , Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Institute of Chemistry, Far Eastern Branch of RAS, Vladivostok 690022, Russia

Доп.точки доступа:
Platunov, M. S.; Платунов, Михаил Сергеевич; Fedorova, N. A.; Федорова, Наталья А.; Pyastolova, Yu. V.; Пястолова, Юлия Валентиновна; Laptash, N. M.; Knyazev, Yu. V.; Князев, Юрий Владимирович; Tomilin, F. N.; Томилин, Феликс Николаевич; Dubrovskiy, A. A.; Дубровский, Андрей Александрович
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A hybrid quantum–classical theory for predicting terahertz charge-transfer plasmons in metal nanoparticles on graphene / A. S. Fedorov, E. V. Eremkin, P. O. Krasnov [et al.] // J. Chem. Phys. - 2024. - Vol. 160, Is. 4. - Ст. 044117, DOI 10.1063/5.0178247. - Cited References: 61. - This study was funded by the Ministry of Science and High Education of Russian Federation, Project No. FSRZ-2023-0006. The calculations of CTPs in specific NP–graphene complexes were performed within the RSF Grant No. 23-12-20007 and the Krasnoyarsk Territorial Foundation for Support of Scientific and R & D Activities, Agreement No. 256. H. Ågren was supported by the Swedish Science Research Council on Contract No. 2022-03405 . - ISSN 0021-9606. - ISSN 1089-7690
Аннотация: Metal nanoparticle (NP) complexes lying on a single-layer graphene surface are studied with a developed original hybrid quantum–classical theory using the Finite Element Method (FEM) that is computationally cheap. Our theory is based on the motivated assumption that the carrier charge density in the doped graphene does not vary significantly during the plasmon oscillations. Charge transfer plasmon (CTP) frequencies, eigenvectors, quality factors, energy loss in the NPs and in graphene, and the absorption power are aspects that are theoretically studied and numerically calculated. It is shown the CTP frequencies reside in the terahertz range and can be represented as a product of two factors: the Fermi level of graphene and the geometry of the NP complex. The energy losses in the NPs are predicted to be inversely dependent on the radius R of the nanoparticle, while the loss in graphene is proportional to R and the interparticle distance. The CTP quality factors are predicted to be in the range ~ 10 – 100. The absorption power under CTP excitation is proportional to the scalar product of the CTP dipole moment and the external electromagnetic field. The developed theory makes it possible to simulate different properties of CTPs 3–4 orders of magnitude faster compared to the original FEM or the finite-difference time domain method, providing possibilities for predicting the plasmonic properties of very large systems for different applications.

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Держатели документа:
International Research Center of Spectroscopy and Quantum Chemistry, Siberian Federal University, 660041 Krasnoyarsk, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Institute of Computational Modeling SB RAS, 660036 Krasnoyarsk, Russia
Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Eremkin, E. V.; Krasnov, P. O.; Gerasimov, V. S.; Agren, H.; Polyutov, S. P.
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Possibilities of controlling the quantum states of hole qubits in an ultrathin germanium layer using a magnetic substrate: Results from ab initio calculations / A. N. Chibisov, M. A. Chibisova, A. V. Prokhorenko [et al.] // Nanomaterials. - 2023. - Vol. 13, Is. 23. - Ст. 3070, DOI 10.3390/nano13233070. - Cited References: 36. - This work was supported by the Russian Science Foundation of the Russian Federation (project No. 22-23-01186). The authors would like to thank them for providing access to the HPC cluster at the Center for Shared Use of Scientific Equipment and the Center for Processing and Storage of Scientific Data of the Far Eastern Branch of the Russian Academy of Sciences and the Joint Supercomputer Center of the Russian Academy of Sciences (JSCC RAS) . - ISSN 2079-4991
Кл.слова (ненормированные):
density functional theory -- quantum state -- hole qubit -- electronic structure -- electric field
Аннотация: Using density functional theory in the noncollinear approximation, the behavior of quantum states of hole qubits in a Ge/Co:ZnO system was studied in this work. A detailed analysis of the electronic structure and the distribution of total charge density and hole states was carried out. It was shown that in the presence of holes, the energetically more favorable quantum state is the state |0˃, in contrast to the state |1˃ when there is no hole in the system. The favorability of hole states was found to be dependent on the polarity of the applied electric field.

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Держатели документа:
Computing Center, Far Eastern Branch of the Russian Academy of Sciences, Khabarovsk 680000, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Laboratory of Chemical Engineering Thermodynamics, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China

Доп.точки доступа:
Chibisov, Andrey N.; Chibisova, Mary A.; Prokhorenko, Anastasiia V.; Obrazcov, Kirill V.; Fedorov, A. S.; Федоров, Александр Семенович; Yu, Yang-Xin
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    Complex of ceftriaxone with Mg(II): Synthesis, structure, spectral and antibacterial properties / G. V. Novikova, D. I. Tsyplenkova, A. A. Kuzubov [et al.] // J. Sib. Fed. Univ. Chem. - 2023. - Vol. 16, Is. 1. - P. 5-15 ; Журн. СФУ. Химия. - Cited References: 28. - The research was funded by RFBR, Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science, project number 20–43–240007 . - ISSN 1998-2836. - ISSN 2313-6049
   Перевод заглавия: Комплекс цефтриаксона с Mg(II): синтез, структура, спектральные и антибактериальные свойства
Кл.слова (ненормированные):
cephalosporin antibiotic -- ceftriaxone -- magnesium -- density functional theory -- molecular spectroscopy -- antibacterial screening -- цефалоспориновые антибиотики -- цефтриаксон -- магний -- теория функционала плотности -- молекулярная спектроскопия -- антибактериальный скрининг
Аннотация: Magnesium complex of ceftriaxone was obtained and characterized by atomic-emission and elemental analysis, TGA, FTIR and Raman spectroscopy, X-ray diffraction and density functional theory calculations. Ceftriaxone was coordinated to the magnesium ion by the oxygen of the triazine cycle in the 6th position, the nitrogen of the amine group of the thiazole ring, and oxygen atoms of the lactam carbonyl and carboxylate groups. The disodium salt of ceftriaxone and magnesium complex were screened for antibacterial activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa.
Получен и охарактеризован магниевый комплекс цефтриаксона методами атомно-эмиссионного и элементного анализов, ТГА, ИК- и КР‑спектроскопии, РФА и расчетов теории функционала плотности. Цефтриаксон координируется к иону магния через кислород триазинового цикла в шестом положении, азот аминогруппы тиазольного цикла и атомы кислорода карбоксильной и лактамной групп. Динатриевая соль цефтриаксона и комплекс магния были исследованы на антибактериальную активность в отношении Staphylococcus aureus, Escherichia coli и Pseudomonas aeruginosa.

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Держатели документа:
Siberian Federal University, Krasnoyarsk, Russian Federation
L.V. Kirensky Institute of Physics SB RAS Federal Research Center "Krasnoyarsk Science Center SB RAS", Krasnoyarsk, Russian Federation
Scientific Research Institute of Medical Problems of the North Federal Research Center “Krasnoyarsk Scientific Center of the SB RAS”, Krasnoyarsk, Russian Federation
Institute of Chemistry and Chemical Technology SB RAS Federal Research Center "Krasnoyarsk Scientific Center of the SB RAS", Krasnoyarsk, Russian Federation

Доп.точки доступа:
Novikova, G. V.; Tsyplenkova, D. I.; Kuzubov, A. A.; Кузубов, Александр Александрович; Kolenchukova, O. A.; Samoilo, A. S.; Vorobyev, S. A.

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Determination of the pore direction in a crystalline metal-organic framework by Raman spectroscopy and periodic calculations based on the electron density functional theory / N. V. Slyusarenko, I. D. Yushina, E. A. Slyusareva [et al.] // Optoelectron. Instrum. Data Process. - 2023. - Vol. 59, Is. 6. - P. 693-702, DOI 10.3103/S8756699023060134. - Cited References: 32. - This work was supported by the Russian Foundation for Basic Research (Russian Center of Scientific Information), project no. 21-52-12018. - We are grateful to Dr. Irena Senkovska for the presented DUT-8 (Ni, Co) samples . - ISSN 8756-6990. - ISSN 1934-7944
Кл.слова (ненормированные):
Raman light scattering -- metal-organic framework -- pore orientation -- electron density functional theory
Аннотация: A method for the determination of pore orientation in metal-organic framework structures by polarized Raman spectra is proposed. The method involves sensitivity of the line intensity of Raman scattering to the geometry of propagation in a crystal. The operability of the method is shown by DUT-8 (Ni, Co) crystals. The obtained results are interpreted based on analysis of symmetry and direction of vibrations within periodic calculations of the electron density functional theory. The simultaneous approach allowed us to describe the vibrations and to find the principal crystal orientation collinear to the pore direction. The information on the pore orientation is necessary for problems of adsorption and design of complex multicomponent materials based on metal-organic framework.

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Публикация на русском языке Определение направления пор в кристаллическом металлоорганическом каркасе с помощью спектроскопии комбинационного рассеяния света и периодических расчётов, основанных на теории функционала электронной плотности [Текст] / Н. В. Слюсаренко, И. Д. Юшина, Е. А. Слюсарева [и др.]. - 11 с. // Автометрия. - 2023. - Т. 59 № 6. - С. 41-51

Держатели документа:
Siberian Federal University, 660041, Krasnoyarsk, Russia
South Ural State University, 454080, Chelyabinsk, Russia
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036, Krasnoyarsk, Russia

Доп.точки доступа:
Slyusarenko, N. V.; Yushina, I. D.; Slyusareva, E. A.; Golovkina, E. V.; Головкина, Елена Вячеславовна; Krylova, S. N.; Крылова, Светлана Николаевна; Vtyurin, A. N.; Втюрин, Александр Николаевич; Krylov, A. S.; Крылов, Александр Сергеевич
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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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Shustin, M. S.
To an analytical theory of higher-order magnetic skyrmions in nonuniform magnetic fields / M. S. Shustin, D. M. Dzebisashvili, V. A. Stepanenko // Phys. Solid State. - 2023. - Vol. 65, Is. 6. - P. 978-986, DOI 10.21883/PSS.2023.06.56111.41H. - Cited References: 44. - The research was supported by ”BASIS“ Foundation for Development of Theoretic Physics and Mathematics (project No. 20-1-4-25-1), grant of the President of the Russian Federation MK-4687.2022.1.2, Krasnoyarsk Mathematical Center and financed by the Ministry of Science and Higher Education of the Russian Federation (Agreement No. 075-02-2023-936) . - ISSN 1063-7834. - ISSN 1090-6460
Кл.слова (ненормированные):
magnetic skyrmions -- nonuniform magnetic fields
Аннотация: It is shown that axially symmetric inhomogeneous magnetic fields can lead to stabilization of higher-order magnetic skyrmions with topological charge |Q| ˃ 1 due to orbital effects. We developed the analytical theory on the energy, size, and domain wall width of the such skyrmions in a power-law inhomogeneous fields, with a parameters corresponding to strongly correlated electron systems. The results obtained may have applications in describing the formation of nontrivial magnetic structures in inhomogeneous fields of superconducting vortices in heterostructures superconductor – chiral magnet of the type [Ir1Fe0.5Co0.5Pt1]10/MgO/Nb.

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Публикация на русском языке Шустин, Максим Сергеевич. К аналитической теории магнитных скирмионов высокого порядка в неоднородном магнитном поле [Текст] / М. С. Шустин, Д. М. Дзебисашвили, В. А. Степаненко. - 10 с. // Физ. твердого тела. - 2023. - Т. 65 Вып. 6. - С. 1021-1030

Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB, Russian Academy of Sciences, Krasnoyarsk, Russia
Siberian Federal University, Krasnoyarsk, Russia

Доп.точки доступа:
Dzebisashvili, D. M.; Дзебисашвили, Дмитрий Михайлович; Stepanenko, V. A.; Шустин, Максим Сергеевич; Nanophysics and Nanoelectronics, International Symposium(27 ; 13-16 March 2023 ; Nizhny Novgorod, Russia)
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10.

Bulgakov, E. N.
Optical coupled-mode theory for dielectric solids of revolution / E. N. Bulgakov, D. N. Maksimov, A. E. Ershov // Phys. Rev. A. - 2023. - Vol. 107, Is. 4. - Ст. 043506, DOI 10.1103/PhysRevA.107.043506. - Cited References: 33. - This work received financial support through Russian Science Foundation Grant No. 22-72-00102 . - ISSN 2469-9926. - ISSN 2469-9934
Аннотация: We propose a single resonance coupled-mode approach to light scattering by dielectric solids of revolution. By using a biorthogonal decomposition of the S matrix found with the extended boundary condition method we derived all parameters required for application of the temporal coupled-mode theory in a closed form. The proposed approach allows for constructing a frequency-dependent Fano response due to a single resonance after the full-wave solution has been found at a single incident frequency.

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Держатели документа:
Institute of Computational Modeling SB RAS, Krasnoyarsk 660036, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
IRC SQC, Siberian Federal University, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Maksimov, D. N.; Максимов, Дмитрий Николаевич; Ershov, A. E.; Булгаков, Евгений Николаевич
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11.

Substitution effects in spin-polarized (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX phases / N. A. Fedorova, A. V. Kovaleva, Ju. S. Olshevskaya [et al.] // Magnetochemistry. - 2023. - Vol. 9, Is. 6. - Ст. 147, DOI 10.3390/magnetochemistry9060147. - Cited References: 59. - This study was supported by the Russian Science Foundation, project no. 21-12-00226. P.V.A. acknowledges the support of the National Research Foundation of the Republic of Korea, grant no. NRF 2021R1A2C1010455 . - ISSN 2312-7481
Кл.слова (ненормированные):
MAX phase -- density functional theory -- B3LYP -- spintronics -- magnetic properties -- electronic properties
Аннотация: The use of spintronic devices with a tunable magnetic order on small scales is highly important for novel applications. The MAX phases containing transition metals and/or magnetic ion-substituted lattices attract a lot of attention. In this study, the magnetic and electronic properties of (Cr4-xFex)0.5AC (A = Ge, Si, Al) compounds were predicted and investigated within the density functional theory. It was established that single-substituted (Cr3Fe1)0.5AC (A = Ge, Si, Al) lattices are favorable in terms of energy. An analysis of the magnetic states of the MAX phases demonstrated that their spin order changes upon substitution of iron atoms for chromium ones. It was found that mostly the (Cr4-xFex)0.5GeC and (Cr4-xFex)0.5AlC lattices acquire a ferrimagnetic state in contrast to (Cr4-xFex)0.5SiC for which the ferromagnetic spin order dominates. It was pointed out that the atomic substitution could be an efficient way to tune the magnetic properties of proposed (Cr4-xFex)0.5AC (A = Ge, Si, Al) MAX phases.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Department of Physical and Inorganic Chemistry, Siberian Federal University, 660041 Krasnoyarsk, Russia
Department of Chemistry, College of Natural Sciences, Kyungpook National University, 80 Daehak-ro, Buk-gu, Daegu 41566, Republic of Korea

Доп.точки доступа:
Fedorova, Natalja A.; Федорова, Наталья А.; Kovaleva, Alena V.; Ковалева, Алена В.; Olshevskaya, Ju. S.; Ivanova, D. A.; Иванова, Дарья А.; Kozak, V. V.; Козак, Виктория Валерьевна; Shubin, A. A.; Tarasov, A. S.; Тарасов, Антон Сергеевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Moshkina, E. M.; Мошкина, Евгения Михайловна; Maximova, O. A.; Максимова, Ольга Александровна; Avramov, P. V.; Tomilin, F. N.; Томилин, Феликс Николаевич
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12.

One- and two-particle correlation functions in the cluster perturbation theory for cuprates / V. I. Kuz’min, S. V. Nikolaev, M. M. Korshunov, S. G. Ovchinnikov // Materials. - 2023. - Vol. 16, Is. 13. - Ст. 4640, DOI 10.3390/ma16134640. - Cited References: 63. - V.I.K. and S.V.N. acknowledge support from the Krasnoyarsk Regional Science Foundation and Russian Science Foundation, grant no. 22-22-20007. - We acknowledge useful discussions with E.I. Shneyder . - ISSN 1996-1944
Кл.слова (ненормированные):
strong electronic correlations -- cuprates -- Hubbard model -- cluster perturbation theory
Аннотация: The physics of high-Tc superconducting cuprates is obscured by the effect of strong electronic correlations. One way to overcome this problem is to seek an exact solution at least within a small cluster and expand it to the whole crystal. Such an approach is at the heart of cluster perturbation theory (CPT). Here, we developed CPT for the dynamic spin and charge susceptibilities (spin-CPT and charge-CPT), with the correlation effects explicitly taken into account by the exact diagonalization. We applied spin-CPT and charge-CPT to the effective two-band Hubbard model for the cuprates obtained from the three-band Emery model and calculated one- and two-particle correlation functions, namely, a spectral function and spin and charge susceptibilities. The doping dependence of the spin susceptibility was studied within spin-CPT and CPT-RPA, that is, the CPT generalization of the random phase approximation (RPA). In the underdoped region, both our methods resulted in the signatures of the upper branch of the spin excitation dispersion with the lowest excitation energy at the (π,π) wave vector and no presence of low-energy incommensurate excitations. In the high doping region, both methods produced a low energy response at four incommensurate wave vectors in qualitative agreement with the results of the inelastic neutron scattering experiments on overdoped cuprates.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, 660036 Krasnoyarsk, Russia
Siberian Federal University, Svobodny Prospect 79, 660041 Krasnoyarsk, Russia

Доп.точки доступа:
Kuz'min, V. I.; Кузьмин, Валерий Ипполитович; Nikolaev, S. V.; Николаев, Сергей Викторович; Korshunov, M. M.; Коршунов, Максим Михайлович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
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13.

    Oreshonkov, A. S.
    Raman spectroscopy of Janus MoSSe monolayer polymorph modifications using density functional theory / A. S. Oreshonkov, E. V. Sukhanova, Z. I. Popov // Materials. - 2022. - Vol. 15, Is. 11. - Ст. 3988, DOI 10.3390/ma15113988. - Cited References: 45. - This research was funded by Russian Science Foundation, grant number 21-73-20183 . - ISSN 1996-1944
   Перевод заглавия: Спектроскопия комбинационного рассеяния света полиморфных модицикаций монослоёв MoSSe со структурой типа "Янус". Исследование в рамках теории функционала плотности
Кл.слова (ненормированные):
MoSSe -- dichalcogenides -- Janus structure -- Raman -- polymorph -- monolayer -- DFT
Аннотация: Two-dimensional transition metal dichalcogenides (TMDs) with Janus structures are at-tracting increasing attention due to their emerging superior properties in breaking vertical mirror symmetry when compared to conventional TMDs, which can be beneficial in fields such as piezoe-lectricity and photocatalysis. The structural investigations of such materials, along with other 2D materials, can be successfully carried out using the Raman spectroscopy method. One of the key elements in such research is the theoretical spectrum, which may assist in the interpretation of experimental data. In this work, the simulated Raman spectrum of 1H-MoSSe and the predicted Raman spectra for 1T, 1T’, and 1H’ polymorph modifications of MoSSe monolayers were characterized in detail with DFT calculations. The interpretation of spectral profiles was made based on the analysis of the lattice dynamics and partial phonon density of states. The presented theoretical data open the possibility of an accurate study of MoSSe polymorphs, including the control of the synthesized material quality and the characterization of samples containing a mixture of polymorphs.

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Держатели документа:
Laboratory of Acoustic Microscopy, Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, Moscow, 119334, Russian Federation
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
School of Engineering and Construction, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Sukhanova, E. V.; Popov, Z. I.; Орешонков, Александр Сергеевич
}
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14.

Nekrasov, I.
Hydrides under high pressure / I. Nekrasov, S. Ovchinnikov // J. Supercond. Nov. Magn. - 2022. - Vol. 35, Is. 4 : Road to Room Temperature Superconductivity. - P. 959-963, DOI 10.1007/s10948-021-06087-3. - Cited References: 44. - This work was partially supported by RFBR grant No. 20-02-00011 . - ISSN 1557-1939
Кл.слова (ненормированные):
Room-temperature superconductors -- High temperature superconductors -- Superconducting hydrades under high pressure -- BCS theory -- Metallic hydrogen -- Superconducting hydrogen
Аннотация: The experimental discovery of the highest, up to 0 degree Celsius, superconducting transition temperatures Tc in the class of so-called hydrides under high pressure is undoubtedly the striking event in modern physics. In this paper, we give a short overview of the some history of the room-temperature conventional superconductivity. A theoretical description of such high Tc, as was shown and even predicted in a number of ab initio works, can be unambiguously given in the framework of the electron–phonon mechanism of Cooper pairing. Thus, the basic equation to calculate Tc will be the one proposed in 1957 by Bardeen, Cooper, and Schriefer. It is known that in this case the value of Tc is directly determined by a number of effective parameters: the Debye frequency, the density of electronic states at the Fermi level, and the electron–phonon interaction constant. Within the framework of the modern development of the density functional theory, all these quantities can be obtained using standard packages for band structure calculations.

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Держатели документа:
Institute of Electrophysics, Russian Academy of Sciences, Ural Branch, Amundsena 106, Ekaterinburg, 620016, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, 79 Svobodny Pr., Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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15.

Bikbaev, R. G.
Investigation of spectral properties of chloroplast grana system by effective medium theory / R. G. Bikbaev, I. V. Timofeev, V. F. Shabanov // Dokl. Phys. - 2022. - Vol. 67, Is. 2. - P. 44-46, DOI 10.1134/S1028335822020033. - Cited References: 10 . - ISSN 1028-3358
Кл.слова (ненормированные):
effective medium theory -- multilayer structure -- soft matter
Аннотация: In this paper, the spectral properties of the triangular lattice of grana are investigated. By the finite difference time domain method, the transmittance spectra of the structure are calculated and the components of the scattering matrix are determined, which makes it possible to determine the effective parameters of the structure. As a result, it was shown that a two-dimensional lattice of grana can be represented as a homogeneous film with a thickness equal to the height of the grana. It is shown that the positions of the resonances before and after the homogenization of the structure coincide, which makes this method attractive for estimated calculations of the structure.

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Публикация на русском языке Бикбаев, Рашид Гельмединович. Описание спектральных свойств системы гран хлоропласта методом гомогенизации [Текст] / Р. Г. Бикбаев, И. В. Тимофеев, В. Ф. Шабанов // Доклады Академии наук. Физика, технические науки. - 2022. - Т. 502 № 1. - С. 15-18

Держатели документа:
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Siberian Federal University, Krasnoyarsk, Russian Federation
Reshetnev Siberian State University of Science and Technology, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Timofeev, I. V.; Тимофеев, Иван Владимирович; Shabanov, V. F.; Шабанов, Василий Филиппович; Бикбаев, Рашид Гельмединович
}
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16.

    Makarov, I. A.
    Enhanced s*-wave component of the superconducting gap in overdoped HTSC cuprates with orthorhombic distortion / I. A. Makarov, S. G. Ovchinnikov // Phys. Lett. A. - 2022. - Vol. 444. - Ст. 128226, DOI 10.1016/j.physleta.2022.128226. - Cited References: 67. - We would like to especially thank A. Bianconi for new ideas, useful discussions, and suggestions. The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science according to the research project “Studies of superexchange and electron-phonon interactions in correlated systems as a basis for searching for promising functional materials” No. 20-42-240016 . - ISSN 0375-9601
   Перевод заглавия: Увеличенная s*-волновая компонента сверхпроводящей щели в передопированных ВТСП купратах с орторомбическим искажением
Кл.слова (ненормированные):
High-Tc superconductors -- Orthorhombic cuprates -- Hubbard model -- Superconductivity theory -- Fermi contour -- Superconducting gap symmetry
Аннотация: In this work, the concentration and temperature dependence of the superconducting gap of the HTSC cuprate in the orthorhombic phase are obtained within the framework of the Hubbard model taking into account the exchange mechanism of pairing. To elucidate the reasons for the unexpectedly large s*-wave component of the superconducting gap in the overdoped regime, the electronic structure of low-energy excitations and the k-dependent contributions of pair states to the gap components were investigated. It is shown that the s*-wave component growth results from the shallowing of the electron pocket in the region of the s*-wave component maximum.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50, bld. 38, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Макаров, Илья Анатольевич
}
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17.

    Insights into fullerene polymerization under the high pressure: The role of endohedral Sc dimer / S. V. Erohin, V. D. Churkin, N. G. Vnukova [et al.] // Carbon. - 2022. - Vol. 189. - P. 37-45, DOI 10.1016/j.carbon.2021.12.040. - Cited References: 39. - The authors gratefully acknowledge the financial support of RFBR (Project identifier:18-29-19080). The calculations were performed at supercomputer cluster provided by the Materials Modeling and Development Laboratory at NUST “MISIS” and Joint Supercomputer Center of the Russian Academy of Sciences. The authors thank the staff of the Information Technology Department of the Moscow Institute of Physics and Technology and express their gratitude to the Data Center Group for their help in making calculations. M.P. acknowledges the support of the Ministry of Science and Higher Education of the Russian Federation in the framework of the State Task (project code 0718-2020-0037) for Raman study, interpretation, and discussion of obtained results as well as Russian Science Foundation (project #20-12-00097) for investigation of fullerite mechanical properties. V.D.C. acknowledges the support of RFBR (Project identifier:20-32-90038) . - ISSN 0008-6223
   Перевод заглавия: Взгляд на полимеризацию фуллерена под высоким давлением: роль эндоэдральных димеров Sc
Кл.слова (ненормированные):
Endohedral metallofullerenes -- Fullerite -- Pressure induced phase transformation -- Density functional theory -- Density functional based tight binding
Аннотация: In this work, through the technology of producing endohedral metallofullerene in macroscopic quantities, the process of pressure polymerization of Sc2C2@C82 and their mechanical properties have been investigated in detail using a set of experimental and theoretical methods. The crucial role of endohedral atoms is demonstrated by comparison with pristine fullerenes. It is shown that the embedding of Sc2C2 complex inside a fullerene significantly facilitates the polymerization process which finally leads to the highly rigid material at high pressures.

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Держатели документа:
Technological Institute for Superhard and Novel Carbon Materials, 7a Tsentralnaya Street, Troitsk, Moscow, Russian Federation
National University of Science and Technology MISiS, Leninskiy prospect 4, Moscow, 119049, Russian Federation
Moscow Institute of Physics and Technology, Institute lane 9, Dolgoprudniy, Moscow region, Russian Federation
Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics FRC KSC SB RAS, FSBSI “Federal Research Center “Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, Russian Federation
Tomsk State University, Tomsk, 634050, Russian Federation
Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow, 119334, Russian Federation
Institute of Chemistry and Chemical Technology, FRC KSC SB RAS, FSBSI “Federal Research Center “Krasnoyarsk Science Center SB RAS”, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Erohin, S. V.; Churkin, V. D.; Vnukova, N. G.; Внукова, Наталья Григорьевна; Visotin, M. A.; Высотин, Максим Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Zhukov, V. V.; Antipina, L. Yu.; Tomashevich, Ye. V.; Mikhlin, U. L.; Popov, M. Yu.; Churilov, G. N.; Чурилов, Григорий Николаевич; Sorokin, P. B.; Fedorov, A. S.; Федоров, Александр Семенович
}
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18.

Oreshonkov, A. S.
SI: Advances in density functional theory (DFT) studies of solids / A. S. Oreshonkov // Mater. - 2022. - Vol. 15, Is. 6. - Ст. 2099, DOI 10.3390/ma15062099. - Cited References: 10 . - ISSN 1996-1944

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Держатели документа:
School of Engineering and Construction, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Орешонков, Александр Сергеевич
}
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19.

Metal-dielectric polarization-preserving anisotropic mirror for chiral optical Tamm state / N. V. Rudakova, R. G. Bikbaev, P. S. Pankin [et al.] // Nanomaterials. - 2022. - Vol. 12, Is. 2. - Ст. 234, DOI 10.3390/nano12020234. - Cited References: 46. - The reported study was funded by RFBR and MOST according to the research project No. 19-52-52006. This work was also supported by the Higher Education Sprout Project of the National Yang Ming Chiao Tung University and Ministry of Education and the Ministry of Science and Technology (MOST) No. 108-2923-E-009-003-MY3 . - ISSN 2079-4991

РУБ Chemistry, Multidisciplinary + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
PLASMON
   MODES
   PHASE
   ABSORPTION
   RESONANCE
Кл.слова (ненормированные):
chiral optical Tamm state -- polarization-preserving anisotropic mirror -- Q-factor -- coupled mode theory
Аннотация: This numerical study demonstrates the possibility of exciting a chiral optical Tamm state localized at the interface between a cholesteric liquid crystal and a polarization-preserving anisotropic mirror conjugated to a metasurface. The difference of the proposed structure from a fully dielectric one is that the metasurface makes it possible to decrease the number of layers of a polarization-preserving anisotropic mirror by a factor of more than two at the retained Q-factor of the localized state. It is shown that the proposed structure can be used in a vertically emitting laser.

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Держатели документа:
RAS, Fed Res Ctr KSC, Kirensky Inst Phys, SB, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Natl Yang Ming Chiao Tung Univ, Inst Imaging & Biomed Photon, Coll Photon, 301 Sec 2,Gaofa 3rd Rd, Tainan 711010, Taiwan.

Доп.точки доступа:
Rudakova, N. V.; Рудакова, Наталья Викторовна; Bikbaev, R. G.; Бикбаев, Рашид Гельмединович; Pankin, P. S.; Панкин, Павел Сергеевич; Vetrov, S. Ya.; Ветров, Степан Яковлевич; Timofeev, I. V.; Тимофеев, Иван Владимирович; Chen, Kuo-Ping; Lee, Wei; RFBRRussian Foundation for Basic Research (RFBR); MOST [19-52-52006]; Higher Education Sprout Project of the National Yang Ming Chiao Tung University; Ministry of Science and Technology (MOST)Ministry of Science and Technology, China [108-2923-E-009-003-MY3]
}
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20.

Effect of substitution on magnetic moments of iron and chromium atoms in MAX phases of type (Cr4 – xFex)0.5SiC: Theoretical calculation / F. N. Tomilin, A. A. Shubin, V. V. Kozak [et al.] // Phys. Met. Metallogr. - 2022. - Vol. 123, Is. 7. - P. 640-644, DOI 10.1134/S0031918X22070195. - Cited References: 25. - The study is supported by the Russian Science Foundation (project no. 21-12-00226) and by the Interagency Supercomputer Center of the Russian Academy of Sciences (MVS-100K and MVS-10P) . - ISSN 0031-918X
Кл.слова (ненормированные):
theory of density functional -- MAX phases -- substitution effect
Аннотация: MAX phases are a family of ternary layered compounds with formal stoichiometry M2AX and have a layered hexagonal structure. Calculations with the B3LYP density functional show that, by varying the ratio between the chromium and iron in the MAX phase (Cr4 – xFex)0.5SiC, it is possible to change the lattice parameters and the magnetic moment on metal atoms. In this phase, a partial substitution of one metal for the other can be considered a technique of intended variation of their magnetic properties.

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Публикация на русском языке Влияние замещения на магнитные моменты атомов железа и хрома в МАХ-фазах вида (Cr4–xFex)0.5SiC. Теоретический расчет [Текст] / Ф. Н. Томилин, А. А. Шубин, В. В. Козак [и др.] // Физ. металлов и металловед. - 2022. - Т. 123 № 7. - С. 682-686

Держатели документа:
Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Kyungpook National University, Gyeongbuk Province, Daegu, South Korea

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Shubin, A. A.; Kozak, V. V.; Ivanova, D. A.; Fedorova, N. A.; Ol’shevskaya, Y. S.; Kovaleva, A. V.; Avramov, P. V.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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