Библиотека института физики им. Л.В. Киренского СО РАН

Главная

Базы данных

Труды сотрудников ИФ СО РАН - результаты поиска

Вид поиска

Каталог книг и брошюр библиотеки ИФ СО РАН

Каталог журналов библиотеки ИФ СО РАН

Труды сотрудников ИФ СО РАН

Область поиска

в найденном

Найдено в других БД:

Каталог книг и брошюр библиотеки ИФ СО РАН (7)

Формат представления найденных документов:
полный	информационный	краткий

Отсортировать найденные документы по:
автору	заглавию	году издания	типу документа

Поисковый запрос: (<.>K=density<.>)

Общее количество найденных документов : 202
Показаны документы с 1 по 20

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.

Смотреть статью
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.
}
Найти похожие

    Effects of endohedral Gd-containing fullerenols with a different number of oxygen substituents on bacterial bioluminescence / E. A. Stepin, E. S. Sushko, N. G. Vnukova [et al.] // Int. J. Mol. Sci. - 2024. - Vol. 25, Is. 2. - Ст. 708, DOI 10.3390/ijms25020708. - Cited References: 102. - This research was funded by the State Assignment of the Ministry of Science and Higher Education of the Russian Federation, project No. 0287-2021-0020, and partly supported by the Russian Science Foundation No. 23-26-10018, Krasnoyarsk Regional Science Foundation . - ISSN 1661-6596. - ISSN 1422-0067
   Перевод заглавия: Влияние эндоэдральных Gd-содержащих фуллеренолов с различным числом кислородных заместителей на биолюминесценцию бактерий
Кл.слова (ненормированные):
endohedral fullerenol -- gadolinium -- bioluminescence -- bacterial bioassay -- toxicity -- enzymatic bioassay -- reactive oxygen species -- density functional tight binding method -- fourier-transform infrared spectroscopy
Аннотация: Gadolinium (Gd)-containing fullerenols are perspective agents for magnetic resonance imaging and cancer research. They combine the unique paramagnetic properties of Gd with solubility in water, low toxicity and antiradical activity of fullerenols. We compared the bioeffects of two Gd-containing fullerenols with a different number of oxygen groups—20 and 42: Gd@C82O20H14 and Gd@C82O42H32. The bioluminescent bacteria-based assay was applied to monitor the toxicity of fullerenols, bioluminescence was applied as a signal physiological parameter, and bacterial enzyme-based assay was used to evaluate the fullerenol effects on enzymatic intracellular processes. Chemiluminescence luminol assay was applied to monitor the content of reactive oxygen species (ROS) in bacterial and enzymatic media. It was shown that Gd@C82O42H32 and Gd@C82O20H14 inhibited bacterial bioluminescence at >10?1 and >10?2 gL?1, respectively, revealing a lower toxicity of Gd@C82O42H32. Low-concentration (10?3–10?1 gL?1) bacterial bioluminescence activation by Gd@C82O42H32 was observed, while this activation was not found under exposure to Gd@C82O20H14. Additional carboxyl groups in the structure of Gd@C82O42H32 were determined by infrared spectroscopy and confirmed by quantum chemical calculations. The groups were supposed to endow Gd@C82O42H32 with higher penetration ability through the cellular membrane, activation ability, lower toxicity, balancing of the ROS content in the bacterial suspensions, and lower aggregation in aqueous media.

Смотреть статью,
Scopus,
Читать в сети ИФ
Держатели документа:
Biophysics Department, School of Fundamental Biology and Biotechnology, Siberian Federal University, 660041 Krasnoyarsk, Russia
Institute of Biophysics SB RAS, FRC KSC SB RAS, 660036 Krasnoyarsk, Russia
Institute of Physics SB RAS, FRC KSC SB RAS, 660036 Krasnoyarsk, Russia
Department of Solid State Physics and Nanotechnology, School of Engineering Physics and Radioelectronics, Siberian Federal University, 660074 Krasnoyarsk, Russia
Department of Physical and Inorganic Chemistry, School of Non-Ferrous Metals and Materials Science, Siberian Federal University, 660025 Krasnoyarsk, Russia
Laboratory for Digital Controlled Drugs and Theranostics, FRC KSC SB RAS, 660036 Krasnoyarsk, Russia

Доп.точки доступа:
Stepin, E. A.; Sushko, E. S.; Сушко, Екатерина Сергеевна; Vnukova, N. G.; Внукова, Наталья Григорьевна; Churilov, G. N.; Чурилов, Григорий Николаевич; Rogova, A. V.; Tomilin, F. N.; Томилин, Феликс Николаевич; Kudryasheva, N. S.
}
Найти похожие

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.

Смотреть статью
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.
}
Найти похожие

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.

Смотреть статью,
WOS,
Читать в сети ИФ
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
}
Найти похожие

    Аверьянов, Евгений Михайлович.
    Плотность поляризуемости и ориентационный порядок молекул (мономеров) в одноосной молекулярной (полимерной) пленке / Е. М. Аверьянов // Жидк. крист. и их практич. использ. - 2024. - Т. 24, № 2. - С. 54-63 ; Liq. Cryst. Appl., DOI 10.18083/LCAppl.2024.2.54. - Библиогр.: 14 . - ISSN 1991-3966. - ISSN 2499-9644
   Перевод заглавия: Polarizability density and orientation order of molecules (monomers) in uniaxial molecular (polymer) film
Кл.слова (ненормированные):
молекулярные пленки -- полимерные пленки -- сопряженные полимеры -- F8BT -- ориентационный порядок -- плотность поляризуемости -- спектральные инварианты -- molecular films -- polymer films -- conjugated polymers -- F8BT -- orientation order -- polarizability density -- spectral invariants
Аннотация: Для адекватных представлений о природе спектральных и оптических свойств одноосных молекулярных (полимерных) пленок необходимы данные об энергетической структуре молекул (мономерных звеньев полимерной цепи – мономеров) и дальнем ориентационном порядке дипольных моментов mq электронных/колебательных переходов. Этот порядок характеризуется параметрами порядка Uq моментов mq относительно оптической оси n пленки. До сих пор опосредованными источниками таких данных служили компоненты nj(ω), kj(ω) показателей преломления Nj(ω) = nj(ω) – ikj(ω) или компоненты ε(1,2)j(ω) диэлектрических проницаемостей εj(ω) = ε1j(ω) – iε2j(ω) пленки для поляризаций световой волны вдоль (j = ||) и нормально (j = ⊥) оси n. Непосредственная информация об энергетической структуре молекул (мономеров) и параметрах Uq содержится в компонентах γ(1,2)j(ω) средних по ансамблю поляризуемостей γj(ω) = γ1j(ω) – iγ2j(ω) молекул (мономеров). В настоящей работе для получения этой информации используются компоненты P(1,2)j(ω) плотностей поляризуемости Pj(ω) = [εj(ω) – 1]/fj(ω) = 4pNγj(ω) = P1j(ω) – iP2j(ω). Здесь fj(ω) = 1 + Lj[εj(ω) – 1] – компоненты тензора локального поля световой волны в пленке; компоненты тензора Лорентца Lj определяются с использованием зависимостей nj(ω) в области прозрачности пленки; N – число молекул (мономеров) в единице объема пленки. Развиты методы определения параметров Uq для молекулярных переходов с использованием зависимостей P(1,2)j(ω) в пределах изолированных полос поглощения, отвечающих данным переходам. Эти методы подтверждены для одноосных пленок сопряженного полимера F8BT с преимущественной ориентацией макромолекул в плоскости пленки XY, оптической осью n||Z и известными зависимостями nj(ω), kj(ω) в областях прозрачности и низкочастотного электронного поглощения. Установлены спектрально-инвариантные соотношения, связывающие функции P(1,2)j(ω) и ε(1,2)j(ω).
In order to gain an adequate understanding about the nature of spectral and optical properties of uniaxial molecular (polymer) films, the data about the energy structure of molecules (monomers) and the long-range orientation order of dipole moments mq of electronic/vibrational transitions are needed. This order is characterized by the order parameters Uq of moments mq with respect to the optical axis n of the film. Until now, components nj(ω), kj(ω) of refractive indices Nj(ω) = nj(ω) – ikj(ω) or components ε(1,2)j(ω) of dielectric constants εj(ω) = ε1j(ω) – iε2j(ω) of the film for the light-wave polarizations along (j = ||) and across (j = ⊥) the axis n had been used as indirect sources of such data. The direct information about the energy structure of molecules (monomers) and parameters Uq is contained in the components γ(1,2)j(ω) of ensemble-averaged polarizabilities γj(ω) = γ1j(ω) – iγ2j(ω) of molecules (monomers). In this work, components P(1,2)j(ω) of polarizabilities densities Pj(ω) = [εj(ω) – 1]/fj(ω) = 4pNγj(ω) = P1j(ω) – iP2j(ω) are used for receiving such information. Here, fj(ω) = 1 + Lj[εj(ω) – 1] are the local-field tensor components for the light wave in the film; the Lorentz-tensor components Lj are obtained using the dependences nj(ω) in the transparency region of the film; N is the number of molecules (monomers) per unit volume of the film. Methods for determining parameters Uq for molecular transitions were developed using the dependences P(1,2)j(ω) within the isolated absorption bands corresponding to the transitions. The methods were confirmed for the uniaxial films of the conjugated polymer F8BT with the preferred orientation of macromolecules in the film plane XY with the optical axis n||Z and the known dependences nj(ω), kj(ω) in the transparency and low-frequency electronic absorption ranges. The spectral-invariant correlations connecting functions P(1,2)j(ω) and ε(1,2)j(ω) were established.

Смотреть статью,
РИНЦ,
Читать в сети ИФ
Держатели документа:
Институт физики им. Л. В. Киренского Сибирского отделения РАН, обособленное подразделение ФИЦ КНЦ СО РАН, Красноярск, Россия

Доп.точки доступа:
Aver'yanov, E. M.

}
Найти похожие

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.

Смотреть статью,
Scopus,
Читать в сети ИФ
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
}
Найти похожие

    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.

Смотреть статью,
Scopus,
Читать в сети ИФ
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.

}
Найти похожие

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.

Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ

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
}
Найти похожие

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.

Смотреть статью,
Читать в сети ИФ

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
}
Найти похожие

10.

Zlotnikov, A. O.
Majorana vortex modes in magnet-superconductor hybrids with a triangular lattice: local density of states study / A. O. Zlotnikov // 8th International conference on supercondactivity and magnetism (ICSM2023) : abstract book. - 2023. - P. 177. - Cited References: 6

Материалы конференции,
Читать в сети ИФ
Держатели документа:
Kirensky Institute of Physics, FRC KSC SB RAS

Доп.точки доступа:
Злотников, Антон Олегович; International Conference on Supercondactivity and Magnetism(8 ; 2023 ; May 4-11 ; Ölüdeniz-Fethiye, Turkey)
}
Найти похожие

11.

Gokhfeld, D. M.
On estimating the critical current density in polycrystalline superconductors synthesized by solid-state method / D. M. Gokhfeld // J. Supercond. Nov. Magn. - 2023. - Vol. 36, Is. 4. - P. 1089-1092, DOI 10.1007/s10948-023-06575-8. - Cited References: 38 . - ISSN 1557-1939. - ISSN 1557-1947
Кл.слова (ненормированные):
Critical current density -- Critical state model -- Circulation scale -- Two-level model -- Granular superconductors -- Granularity -- Intragrain currents
Аннотация: In a recent paper, Zhang et al. [1] studied the effect of a Pb content on the superconducting properties of Bi-2223. Some earlier, Ramirez et al. [2] explored the effect of compaction pressure on the Bi-2212. In both studies, the critical current densities were estimated and compared for a series of polycrystalline superconducting samples. The synthesis conditions for the highest critical current density were claimed in both works. This comment explains that the average granule size should be used instead of the sample size in the Bean formula for the polycrystalline superconductors synthesized by solid-state, sol–gel, electrospinning, and solution blow spinning methods. The corrected estimations for the commented articles conclude that the synthesis conditions affect both the granule size and the intragranular critical current density. The synthesis parameters for the highest critical current density conditions are clarified.

Смотреть статью,
WOS,
Читать в сети ИФ
Держатели документа:
Siberian Branch, Kirensky Institute of Physics, Krasnoyarsk Scientific Center, Russian Academy of Sciences, Krasnoyarsk, 660036, Russia
Siberian Federal University, Krasnoyarsk, 660041, Russia

Доп.точки доступа:
Гохфельд, Денис Михайлович
}
Найти похожие

12.

Zlotnikov, A. O.
Majorana vortex modes in spin-singlet chiral superconductors with noncollinear spin ordering: Local density of states study / A. O. Zlotnikov // Phys. Rev. B. - 2023. - Vol. 107, Is. 14. - Ст. 144513, DOI 10.1103/PhysRevB.107.144513. - Cited References: 71. - I am grateful for fruitful discussions with participants of the seminar of Laboratory of Theoretical Physics in Kirensky Institute of Physics, especially with V. V. Val'kov, S. V. Aksenov, A. D. Fedoseev, and M. S. Shustin. The reported study was funded by the Theoretical Physics and Mathematics Advancement Foundation “BASIS” . - ISSN 2469-9950. - ISSN 2469-9969
Аннотация: In this study, topologically nontrivial edge and vortex bound states are described in the coexistence phase of chiral spin-singlet superconductivity and noncollinear spin ordering on a triangular lattice in the presence of few (up to four) vortices. We consider the topological phase transition induced by the magnetic order between the phase hosting Majorana modes and the initial phase of the chiral d-wave superconductivity supporting non-Majorana modes which is also topologically nontrivial. The change of the excitation spectrum at the critical point is obtained in both cases of open and periodic boundary conditions in the presence of vortices. It is proved that zero-energy Majorana modes localized at vortex cores are caused by noncollinear long-range magnetic ordering. Even though nearby excitation energies of subgap states including the edge-localized and vortex-localized states are very close to each other, the energy difference between different vortex bound states is an order of magnitude higher. This difference determines the energy gap for Majorana vortex modes separating them from other vortex bound states. It is found that even in the presence of noncollinear spin ordering its value can be estimated from the excitation energy of vortex bound states in the pure chiral d-wave state for the nonmagnetic case. By studying local density of states near the vortex cores the possibility to experimentally detect the described Majorana vortex modes by scanning tunneling microscopy is discussed. It is demonstrated that Majorana vortex modes and Majorana antivortex modes induced by noncollinear magnetism have different features in energy and spatially resolved density of states due to the chiral symmetry on the superconducting order parameter.

Смотреть статью,
WOS,
Читать в сети ИФ
Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia

Доп.точки доступа:
Злотников, Антон Олегович
}
Найти похожие

13.

Density-functional study of the Si/SiO2 interfaces in short-period superlattices: Vibrational states and Raman spectra / M. Smirnov, E. Roginskii, A. Savin [et al.] // Photonics. - 2023. - Vol. 10, Is. 8. - Ст. 902, DOI 10.3390/photonics10080902. - Cited References: 61. - The study was supported by grants from the Russian Science Foundation (project No. 22-22-20021) and the Saint-Petersburg Science Center (project No. 32/2022), using the resources of the Computing Center and the Center for Optical and Laser Materials Research at the Research Park of St. Petersburg State University. - The study was performed using the resources of the Computing Center and the Center for Optical and Laser Materials Research at the Research Park of St. Petersburg State University. The authors thank Konstantin Smirnov for his valuable advice. The calculations were also performed in part using the facilities of the JSCC supercomputer center at RAS and the Konstantinov computational center at the Ioffe Institute . - ISSN 2304-6732
Кл.слова (ненормированные):
silicon -- cristobalite -- interface -- superlattice -- Raman spectra -- DFT modelling
Аннотация: Raman spectroscopy has proven its effectiveness as a highly informative and sensitive method for the nondestructive analysis of layered nanostructures and their interfaces. However, there is a lack of information concerning the characteristic phonon modes and their activity in Si/SiO2 nanostructures. In order to overcome this problem, the phonon states and Raman spectra of several Si/SiO2 superlattices (SL) with layer thicknesses varied within 0.5–2 nm are studied using DFT-based computer modeling. Two types of structures with different interfaces between crystalline silicon and SiO2 cristobalite were studied. A relationship between the phonon states of heterosystems and the phonon modes of the initial crystals was established. Estimates of the parameters of deformation potentials are obtained, with the help of which the shifts of phonon frequencies caused by elastic strains in the materials of the SL layers are interpreted. The dependence of intense Raman lines on the SL structure has been studied. Several ways have been proposed to use this information, both for identifying the type of interface and for estimating the structural parameters. The obtained information will be useful for the spectroscopic characterization of the silicon/oxide interfaces.

Смотреть статью,
Scopus,
WOS
Держатели документа:
Faculty of Physics, Saint-Petersburg State University, Universitetskaya nab. 7/9, Saint-Petersburg 199034, Russia
Laboratory of Spectroscopy of Solid State, Ioffe Institute, Politehnicheskaya St. 26, Saint-Petersburg 194021, Russia
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok St. 50/38, Krasnoyarsk 660036, Russia
School of Engineering and Construction, Siberian Federal University, Svobodny pr. 82, Krasnoyarsk 660041, Russia
Center for Optical and Laser Materials Research, Research Park, Saint-Petersburg State University, Universitetskaya nab. 7/9, Saint-Petersburg 199034, Russia

Доп.точки доступа:
Smirnov, Mikhail; Roginskii, Evgenii; Savin, Aleksandr; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Pankin, Dmitrii
}
Найти похожие

14.

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.

Смотреть статью,
WOS,
Читать в сети ИФ
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
}
Найти похожие

15.

Anisotropic magnetization of an NbN film / D. M. Gokhfeld, N. E. Savitskaya, S. I. Popkov [et al.] // J. Exp. Theor. Phys. - 2022. - Vol. 134, Is. 6. - P. 707-712, DOI 10.1134/S1063776122060097. - Cited References: 31. - We are grateful to I.V. Nemtsev for measurements on the scanning electron microscope, S.A. Skorobogatov for his help in magnetic measurements (scanning electron microscopy and magnetic measurements have been performed at the Krasnoyarsk Regional Collective Usage Center of the Federal Research Center “Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences”) . - ISSN 1063-7761
Кл.слова (ненормированные):
Critical currents -- Magnetization -- Niobium compounds -- Nitrogen compounds -- Reactive sputtering -- Scanning electron microscopy -- Superfluid helium -- Anisotropic magnetization -- Columnar structures -- Field orientation -- Film magnetization -- Film surfaces -- Liquid helium temperature -- Magnetization loops -- Niobium nitride films -- Quartz substrate -- Structural and magnetic properties -- Current density
Аннотация: The structural and magnetic properties of a niobium nitride (NbN) film prepared by reactive sputtering onto a quartz substrate are investigated. It is shown using scanning electron microscopy that the film has a columnar structure with a diameter of crystallite columns of about 50 nm. The film magnetization loops are measured for the field orientation parallel and perpendicular to its surface. Based on the experimental data, the critical current densities of the film are estimated in both cases. For the field parallel to the film surface, the estimate is 6.5 × 104 A/cm2 at the liquid helium temperature. For the field perpendicular to the surface, the critical current density is close to the depairing current density (107 A/cm2). Analysis of the results based on different models of magnetic vortex pinning in superconductors shows that in the former case, pinning occurs at the boundaries of columns in the bulk of the sample, while in the latter case, it is determined by the influence of the surface barrier.

Смотреть статью,
Scopus

Публикация на русском языке Анизотропная намагниченность пленки NbN [Текст] / Д. М. Гохфельд, Н. Е. Савицкая, С. И. Попков [и др.] // Журн. эксперим. и теор. физ. - 2022. - Т. 161 Вып. 6. - С. 833-839

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
Konstantinov Petersburg Nuclear Physics Institute, Nation Research Center “Kurchatov Institute”, Leningrad oblast, Gatchina, 188300, Russian Federation
Krasnoyarsk Electric Railway-Carriage Repair Works, Krasnoyarsk, 660021, Russian Federation
Mordovia State University, Saransk, 430000, Russian Federation

Доп.точки доступа:
Gokhfeld, D. M.; Гохфельд, Денис Михайлович; Savitskaya, N. E.; Popkov, S. I.; Kuzmichev, N. D.; Vasyutin, M. A.; Balaev, D. A.; Балаев, Дмитрий Александрович
}
Найти похожие

16.

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

Смотреть статью,
Scopus,
Читать в сети ИФ
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
}
Найти похожие

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.

Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
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
}
Найти похожие

18.

Muzalevskiy, K. V.
Optimum frequency range for remote sensing of soil moisture with various texture, density and organic matter content / K. Muzalevskiy, S. Fomin, A. Karavayskiy // 2022 IEEE International Multi-Conference on Engineering, Computer and Information Sciences, SIBIRCON 2022 : IEEE, 2022. - P. 1130-1133, DOI 10.1109/SIBIRCON56155.2022.10017095. - Cited References: 28. - The investigation supported by the Russian Science Foundation and the Krasnoyarsk Regional Science Foundation, project №22-17-20042
Кл.слова (ненормированные):
Microwave remote sensing -- radiolocation -- unmanned aerial vehicle -- soil permittivity -- soil moisture
Аннотация: In this article, the frequency range, within which the dependence of reflectivity on soil moisture is invariant respect to changes in soils texture, dry bulk density and organic matter content, has been established. The analysis is based on dielectric measurements of 16 natural mineral nonsaline soils in the frequency range from 45-100 MHz to 2 GHz. The moisture of soils varied from air dry to the field capacity. The clay, silt and sand content in the soil samples are ranging from 0% to 76%, from 1% to 93%, and from 0 to 100%, respectively. The dry bulk density and organic matter content in soil samples are ranging from 0.7 g/cm3 to 1.8g/cm3, and from 0.6% to 69%, respectively. As a result, it is shown, that the variations in texture, dry bulk density, and organic matter content of soils have the least effect in the frequency range from 125 MHz to 820 MHz (with minimum at a frequency of 350 MHz) on the dispersion of the dependence of refractive index on volumetric moisture. As an example, the case of smooth bare soil surface remote sensing at a frequency of 435 MHz is considered. It is shown that for the entire set of soils, a single calibration curve for conversion of reflectivity to volumetric soil moisture is sufficient to retrieve soil moisture with a root-mean square error of 2.1% and a determination coefficient of 0.981. The established frequency range can be recommended for microwave remote sensing methods of soil moisture measurement, not depended on soils texture.

Смотреть статью,
Scopus,
Читать в сети ИФ
Держатели документа:
Laboratory of Radiophysics of the Earth Remote Sensing, Kirensky Institute of Physics Federal Research Center, KSC Siberian Branch, Russian Academy of Science, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Fomin, S. V.; Фомин, Сергей Викторович; Karavayskiy, A. Yu.; Каравайский, Андрей Юрьевич; Музалевский, Константин Викторович; IEEE International Multi-Conference on Engineering, Computer and Information Sciences 2022(1-13 November 2022 ; Yekaterinburg, Russian Federation)
}
Найти похожие

19.

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.

Смотреть статью,
Scopus

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
}
Найти похожие

20.

    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.

Смотреть статью,
Scopus
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
}
Найти похожие