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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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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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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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Photophysical properties of luminophores based on 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzenesulfonic acid / E. V. Parfenova, N. V. Slyusarenko, S. V. Kulagin [et al.] // Bull. Russ. Acad. Sci.: Phys. - 2024. - Vol. 88, Is. 6. - P. 940-945, DOI 10.1134/S1062873824706858. - Cited References: 25. - The authors are grateful to OLBO Company for the presented samples. - The work was supported by the Priority 2030 Program, the project "Design of New Luminescent Materials for Multifunctional Purposes", and the Grant Council of the President of the Russian Federation (project no. MK-995.2022.1.2) . - ISSN 1062-8738. - ISSN 1934-9432
Кл.слова (ненормированные):
luminophores -- anomalously large Stokes shift -- excited state intramolecular proton transfer -- luminescence -- quantum yield -- quantum chemical calculation -- density functional theory -- electronic spectrum
Аннотация: Water-soluble organic luminophores based on 3-(1,3-benzothiazol-2-yl)-4-hydroxybenzenesulfonic acid were studied both experimentally and by density functional theory for the first time. Because of peculiarities in chemical structure, one of them has a large Stokes shift, which results from excited state intramolecular proton transfer.

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Держатели документа:
Siberian Federal University, Krasnoyarsk, 660041 Russia
OLBO, Moscow, 107143 Russia
Kirensky Institute of Physics, Federal Research Center “Krasnoyarsk Scientific Center”, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036 Russia

Доп.точки доступа:
Parfenova, E. V.; Slyusarenko, N. V.; Kulagin, S. V.; Rogova, A. V.; Tomilin, F. N.; Томилин, Феликс Николаевич; Slyusareva, E. A.
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Structural, electronic, and optical properties of ferroelectric hybrid (Me2NH2)[NaFe(CN)5(NO)] crystal: Density functional theory simulation / S. Krylova, W. -J. Xu, J. Rocha, A. Kholkin // Mater. Today Commun. - 2024. - Vol. 40. - Ст. 109623, DOI 10.1016/j.mtcomm.2024.109623. - Cited References: 50. - This work was developed within the scope of the project CICECOAveiro Institute of Materials, UIDB/50011/2020 (DOI 10.54499/UIDB/50011/2020), UIDP/50011/2020 (DOI 10.54499/UIDP/50011/2020) and LA/P/0006/2020 (DOI 10.54499/LA/P/0006/2020), financed by national funds through the FCT/MCTES (PIDDAC). W-JX, JR, and AK were supported by the Fundação para a Ciência e a Tecnologia (FCT) through the project ‘‘PhotoMultiFerro’’ (PTDC/CTM-CTM/4044). SK acknowledges the support by the state assignment of the Kirensky Institute of Physics FRC KSC SB RAS. We would like to express our gratitude to Prof. Pierre Cazade for the valuable insights and constructive discussions he has provided . - ISSN 2352-4928
Кл.слова (ненормированные):
Sodium nitroprusside -- Density functional theory -- Electronic properties -- Hybrid crystal
Аннотация: Utilizing density functional theory (DFT), we embarked on a comprehensive investigation of the structural, electronic, and optical properties characteristic of the ferroelectric hybrid (Me2NH2)[NaFe(CN)5(NO)] crystal. The geometry of the crystal structure in the Pna21 phase was optimized. We simulated the electronic band structure within the first Brillouin zone. The calculated band gap for the indirect U-X transition is 2.401 eV, indicative of a wide band gap semiconductors. We also simulated the density of electronic states across the Brillouin zone. The simulation of the electronic structure revealed that the crystal comprises both ionic and covalent bonds. We accurately predicted various optical parameters including the dielectric function, conductivity, reflectivity, loss function, absorption, and refractive index. The reflectivity of the crystal does not exceed 21 percent. All calculated optical properties of the (Me2NH2)[NaFe(CN)5(NO)] crystal are anisotropic.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russia
Department of Chemistry & CICECO – Aveiro Institute of Materials, University of Aveiro, 3810-193 Aveiro, Portugal
Department of Physics & CICECO – Aveiro Institute of Materials, University of Aveiro, 3810-193, Aveiro, Portugal

Доп.точки доступа:
Krylova, S. N.; Крылова, Светлана Николаевна; Xu, W.-J.; Rocha, J.; Kholkin, A.
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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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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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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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10.

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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