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)

Каталог журналов библиотеки ИФ СО РАН (1)

Формат представления найденных документов:
полный	информационный	краткий

Отсортировать найденные документы по:
автору	заглавию	году издания	типу документа

Поисковый запрос: (<.>K=calculations<.>)

Общее количество найденных документов : 123
Показаны документы с 1 по 20

    Elucidating elusive quaternary selenide EuCeCuSe3: Synthesis, crystal structure, properties and theoretical studies / M. V. Grigoriev, A. V. Ruseikina, M. S. Molokeev [et al.] // J. Rare Earths. - 2024. - Vol. 42, Is. 1. - P. 163-171, DOI 10.1016/j.jre.2022.11.004. - Cited References: 47 . - ISSN 1002-0721. - ISSN 2509-4963
   Перевод заглавия: Расшифровка труднодоступного четвертичного селенида EuCeCuSe3: синтез, кристаллическая структура, свойства и теоретические исследования
Кл.слова (ненормированные):
Quaternary selenide -- Synthesis -- Crystal structure -- Ab initio calculations -- Magnetic measurements -- Spectroscopy
Аннотация: We report on the novel heterometallic quaternary selenide EuCeCuSe3, the fabrication of which has been a challenge until this work. The structure of the reported selenide was elucidated from the powder X-ray diffraction data, which revealed the formation of EuCeCuSe3 with excellent yield (96.7%) accompanied with a minor fraction of CeSe2 (3.3%), and was best solved in orthorhombic space group Pnma with the BaLaCuS3 structural type. Thus, the crystal structure of the title compound completes the row of the heterometallic quaternary selenides EuRECuSe3 (RE = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu, Y), of which the cerium-based derivative exclusively belongs to the BaLaCuS3 structural type. The distortion of the CuSe4 polyhedron was compared for the whole series of EuRECuSe3 compounds using the τ4-descriptor for four coordinated ions, which revealed the highest degree of distortion for the Ce3+-containing selenide, followed by the La3+-based derivative. Furthermore, the crystallographic and geometrical parameters of the reported selenide were discussed in comparison to the Ce3+-based sulfides SrCeCuS3 and EuCeCuS3. Ab initio calculations of the crystal structure, a phonon spectrum and elastic constants for the crystal of EuСeCuSe3 were also performed. The types and wavenumbers of fundamental modes were determined and the involvement of ions participating in the phonon modes was assessed. The experimental IR spectrum of the reported selenide was interpreted and found to be in agreement with the calculated spectrum. The experimental direct band gap of EuCeCuSe3 was measured to be 1.36 eV that is consistent with the concept of its origin due to interband transitions between orbitals emerging mainly from 4f (valence band) and 5d (conduction band) levels of the Eu2+ cation. The dependence of the Young's modulus on the direction demonstrates the anisotropy of the elastic properties, while the Vickers hardness for EuCeCuSe3 was calculated to be 5.2 GPa. Finally, the title compound is paramagnetic above 4 K.

Смотреть статью,
WOS,
Читать в сети ИФ
Держатели документа:
Laboratory of Theory and Optimization of Chemical and Technological Processes, University of Tyumen, Volodarskogo Str. 6, 625003, Tyumen, Russian Federation
Research and Development Department, Kemerovo State University, Krasnaya Str. 6, 650000, Kemerovo, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50 Bld. 38, 660036, Krasnoyarsk, Russian Federation
Department of Physics, Far Eastern State Transport University, Serysheva Str. 47, 680021, Krasnoyarsk, Russian Federation
Institute of Natural Sciences and Mathematics, Ural Federal University Named After the First President of Russia B.N. Yeltsin, Mira Str. 19, 620002, Ekaterinburg, Russian Federation
Department of Photonics and Laser Technology, Siberian Federal University, Svobodnii Ave. 79, 660079, Krasnoyarsk, Russian Federation
Institute of Physics and Technology, University of Tyumen, Volodarskogo Str. 6, 625003 Tyumen, Russian Federation
Institute for Inorganic Chemistry, University of Stuttgart, Pfaffenwaldring 55, D-70569, Stuttgart, Germany
Advanced Materials for Industry and Biomedicine Laboratory, Kurgan State University, Sovetskaya Str. 63/4, 640020, Kurgan, Russian Federation
Innovation Center for Chemical and Pharmaceutical Technologies, Ural Federal University Named After the First President of Russia B.N. Yeltsin, Mira Str. 19, 620002, Ekaterinburg, Russian Federation
University of Tyumen, Volodarskogo Str. 6, 625003, Tyumen, Russian Federation

Доп.точки доступа:
Grigoriev, Maxim V.; Ruseikina, Anna V.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Chernyshev, Vladimir А.; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Krylov, A. S.; Крылов, Александр Сергеевич; Krylova, S. N.; Крылова, Светлана Николаевна; Shestakov, N. P.; Шестаков, Николай Петрович; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Garmonov, Alexander A.; Matigorov, Alexey V.; Ostapchuk, Evgeny A.; Schleid, Thomas; Safin, Damir A.
}
Найти похожие

Zhandun, V. S.
Magnetic structure and pressure-induced spin-crossover in Me3B2O6 (Me = Mn, Fe, Co, Ni) kotoites: Representation analysis and DFT calculations / V. S. Zhandun, O. N. Draganyuk, N. G. Zamkova // Comput. Mater. Sci. - 2024. - Vol. 236. - Ст. 112859, DOI 10.1016/j.commatsci.2024.112859. - Cited References: 25. - The study was funded by a grant from the Russian Science Foundation # 22-22-20024 https://rscf.ru/project/22-22-20024/, Krasnoyarsk Regional Fund of Science. The calculations were performed with the computer resources of “Complex modeling and data processing research installations of mega-class” SRC “Kurchatovsky Institute” (http://ckp.urcki.ru). VZ thanks Dr. Natalia Kazak and Oksana Draganyuk for help in preparing the manuscript, useful discussions and valuable advices . - ISSN 0927-0256. - ISSN 1879-0801
Аннотация: The magnetic and electronic properties of transition metal borates Me3B2O6 (Me = Mn, Fe, Co, Ni) with kotoite structure have been investigated at ambient and high pressures via a combination of representation analysis and density functional theory (DFT + U) calculations. Several magnetic configurations corresponding to the different irreducible representations have been considered. The total-energy calculations reveal that the magnetic ground state of Me3B2O6 kotoites is composition-dependent. The lowest energy magnetic phase of manganese and nickel kotoites is characterized by the antiferromagnetic ordering of the transition metal magnetic moments along the c- axis and along the b-axis for cobalt and iron kotoites. The magnetic cell of Ni3B2O6 kotoite corresponds to k = (1/2, 0, 1/2) vector and four time larger than the unit cell. The calculated exchange constants indicate the competition between ferromagnetic and antiferromagnetic interactions. At a critical pressure, Me ions undergo a high-spin to low-spin state crossover. This magnetic moments collapse is analyzed in terms of change in electronic structure under pressure.

Смотреть статью,
Scopus,
WOS
Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Professor V.F. Voino-Yasenetsky Krasnoyarsk State Medical University, 660022 Krasnoyarsk, Russia

Доп.точки доступа:
Draganyuk, O. N.; Драганюк, Оксана Николаевна; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Жандун, Вячеслав Сергеевич
}
Найти похожие

Orthogonal magnetic structures of Fe4O5: representation analysis and DFT calculations / V. Zhandun, N. Kazak, I. Kupenko [et al.] // Dalton Trans. - 2024. - Vol. 53, Is. 5. - P. 2242-2251, DOI 10.1039/D3DT03437B. - Cited References: 45. - V.S. Zhandun and N.V. Kazak acknowledge the support provided by the Russian Foundation for Basic Research (project no. 21-52-12033). I. Kupenko acknowledges the support provided by the German Research Foundation (DFG) through the DFG Project AOBJ: 674300 GZ.:KU 3832/3-1. D. Vasiukov acknowledges the support provided by the Swedish Research Council (project no.2018-04704). The calculations were performed with the computer resources of "Complex modeling and data processing research installations of mega-class" SRC "Kurchatovsky Institute” (http://ckp.urcki.ru). - We thank Arno Rohrbach and Stephan Klemme (Universität Münster) for their help with the synthesis of the Fe4O5 crystals. The authors acknowledge the European Synchrotron Radiation Facility for provision of synchrotron radiation facilities and we would like to thank G. Aprilis for assistance and support in conducting SMS experiments and in using Nuclear Resonance beamline ID18 and D. Comboni for assistance and support in conducting XRD experiments and using High-Pressure Diffraction Beamline ID15b . - ISSN 1477-9226. - ISSN 1477-9234
Аннотация: The magnetic and electronic structures of Fe4O5 have been investigated at ambient and high pressures via a combination of representation analysis, density functional theory (DFT+U) calculations, and Mossbauer spectroscopy. A few spin configurations corresponding to the different irreducible representations have been considered. The total-energy calculations reveal that the magnetic ground state of Fe4O5 corresponds to an orthogonal spin order. Depending on the magnetic propagation vector k two spin ordered phases with minimal energy differences are realized. The lowest energy magnetic phase is related to k = (0, 0, 0) and is characterized by the ferromagnetic ordering of the iron magnetic moments at prismatic sites along the b axis and antiferromagnetic ordering of iron moments at octahedral sites along the c axis. For the k = (1/2, 0, 0) phase, the moments in the prisms are antiferromagnetically ordered along the b axis and the moments in the octahedra are still antiferromagnetically ordered along the c axis. Under high pressure, the Fe4O5 exhibits magnetic transitions with corresponding electronic transitions of the metal-insulator type. At a critical pressure PC ~ 60 GPa the Fe ions at the octahedral sites undergo a high-spin to low-spin state crossover with a decrease in the unit-cell volume of ~ 4%, while the Fe ions at the prismatic sites remain in the high-spin state up to 130 GPa. This site-dependent magnetic collapse is experimentally observed in the transformation of Mossbauer spectra measured at room temperature and high pressures.

Смотреть статью,
Scopus,
WOS
Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
Institut fur Mineralogie, University of Munster, Corrensstr. 24, 48149 Munster, Germany
Division of Synchrotron Radiation Research, Department of Physics, Lund University, Box 118, Lund 221 00, Sweden

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Kazak, N. V.; Казак, Наталья Валерьевна; Kupenko, I.; Vasiukov, D.; Li, X.; Blackburn, E.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
Найти похожие

Zhandun, V. S.
Magnetic structure of Fe5O6: Group-theoretical analysis and DFT calculations / V. S. Zhandun, N. V. Kazak, D. M. Vasiukov // JETP Lett. - 2024. - Vol. 119, Is. 4. - P. 294-298, DOI 10.1134/S0021364023604244. - Cited References: 27. - V. Zhandun and N. Kazak acknowledge the support of the Russian Science Foundation (project no. 21-52-12033) and D. Vasiukov acknowledges the support of the Swedish Research Council (project no. 2018-04704) . - ISSN 0021-3640. - ISSN 1090-6487
Аннотация: The magnetic structure of Fe5O6 is studied using a combination of the group-theoretical analysis and DFT + U calculations of the electronic spectrum. The calculations are performed for the magnetic k = (0, 0, 0) vector. The magnetic ground state corresponds to the orthogonal ordering of two magnetic subsystems: the magnetic moments of Fe2+/Fe3+ ions located at the octahedral sites (slabs of octahedra) are directed along the c axis and are antiferromagnetically ordered, whereas the magnetic moments of Fe2+ ions in trigonal prisms forming one-dimensional chains are directed along the b axis and are antiferromagnetically coupled along the c axis. The formation of a nonzero antiferromagnetic component of magnetic moments in the slabs of octahedra directed along the b axis is caused by the effect of magnetic chains on the three-dimensional magnetic structure.

Смотреть статью,
WOS,
Читать в сети ИФ

Публикация на русском языке Жандун, Вячеслав Сергеевич. Магнитная структура Fe5O6: теоретико-групповой анализ и DFT-расчет [Текст] / В. С. Жандун, Н. В. Казак, Д. М. Васюков. - 6 с. // Письма в ЖЭТФ. - 2024. - Т. 119 Вып. 4. - С. 283-288

Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC, Siberian Branch, Russian Academy of Sciences, 660036, Krasnoyarsk, Russia
Krasnoyarsk State Medical University named after Professor L.F. Voino-Yasenetsky, 660022, Krasnoyarsk, Russia
Division of Synchrotron Radiation Research, Department of Physics, Lund University, 221 00, Lund, Sweden
Materials Science and Applied Mathematics, Malmo University, 204 06, Malmo, Sweden

Доп.точки доступа:
Kazak, N. V.; Казак, Наталья Валерьевна; Vasiukov, D. M.; Жандун, Вячеслав Сергеевич
}
Найти похожие

Sofronova, S. N.
Magnetic ordering and the role of superexchange Ni–O–B–O–Ni upon the formation of magnetic order in ludwigite Ni2MnBO5 from first-principal calculations / S. Sofronova, A. Chernyshev // Comput. Condens. Matter. - 2024. - Vol. 40. - Ст. e00918, DOI 10.1016/j.cocom.2024.e00918. - Cited References: 28 . - ISSN 2352-2143
Кл.слова (ненормированные):
Exchange interactions -- Magnetic order -- Ferrimagnets -- Non-collinear ordering -- Superexchange interactions
Аннотация: The energies of various magnetically ordered structures for ludwigite Ni2MnBO5 have been calculated in the framework of the first-principles approach using the Wien2K program package, with the parameters of exchange interactions being determined. Two subsystems can be distinguished in the magnetic system, which are associated with the triads 4-2-4 and 3-1-3. The magnetic moments of the ions in both triads are antiferromagnetically oriented. The analysis of the exchange contribution to the energy shows that there occurs an increase of the magnetic cell relative to the crystallographic one due to antiferromagnetic ordering of the magnetic moments along the c axis in three-legged ladders formed by 4-2-4 triads. However, in three-legged ladders formed by 3-1-3 triads, the magnetic moments of the ions are ordered along the c-axis ferromagnetically. The predicted type of magnetic ordering in Ni2MnBO5 is similar to magnetic ordering in Fe3BO5. Non-collinear ordering of the magnetic moments of the subsystems at different temperatures is also likely to be observed in Ni2MnBO5, as is the case in Fe3BO5. Superexchange (indirect) interactions (No-O-B-O-Ni) influence the orientation of the magnetic moments of two 3-1-3 (4-2-4) triads within the unit cell. It is these interactions that may be responsible for the formation of long-range magnetic order in Co3BO5 and ferrimagnetic-antiferromagnetic spin-reorientation transition in Fe3BO5.

Смотреть статью,
Читать в сети ИФ
Держатели документа:
Kirensky Institute of Physics of the Federal Research Center “Krasnoyarsk Science Center of the Siberian Branch of the Russian Academy of Sciences”, 660036, Krasnoyarsk, Russia

Доп.точки доступа:
Chernyshev, A.; Чернышев, Артем Валерьевич; Софронова, Светлана Николаевна
}
Найти похожие

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

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

Доп.точки доступа:
Chernyshev, V. A.; Ruseikina, A. V.; Grigoriev, M. V.; Krylova, S. N.; Крылова, Светлана Николаевна; Safin, D. A.
}
Найти похожие

Zhandun, V. S.
The arising of ferromagnetism in Al-doped Mn2(Ga1−xAlx)C MAX phases / V. S. Zhandun, N. G. Zamkova, O. N. Draganyuk // J. Magn. Magn. Mater. - 2024. - Vol. 601. - Ст. 172193, DOI 10.1016/j.jmmm.2024.172193. - Cited References: 30. - The study was funded by a grant from the Russian Science Foundation # 23-22-10020 https://rscf.ru/project/23-22-10020/, Krasnoyarsk Regional Fund of Science. The calculations were performed with the computer resources of "Complex modeling and data processing research installations of mega-class" SRC "Kurchatovsky Institute" (http://ckp.urcki.ru). The ternary phase diagrams for the calculation of formation enthalpies were taken from Materials Project (https://materialsproject.org) and OQMD (https://oqmd.org/) databases . - ISSN 0304-8853. - ISSN 1873-4766
Кл.слова (ненормированные):
MAX phases -- First-principle calculations -- Doping -- Magnetic properties -- Ferromagnetism -- Exchange constants
Аннотация: The magnetic properties of ordered MAX phases Mn2(AlxGa1−x)C (x = 0.125, 0.25, 0.5, 0.75 and 0.875) have been studied within the DFT-GGA. We have found that increase of Al atom at A-site leads to the formation of the ferromagnetic phase with large magnetization of about 3.6 μB/f.u. The investigation of the phase stability is performed by comparing the total energy of the MAX phases with that of a set of competitive phases for calculation of the phase formation enthalpy. Up to a concentration of Al atoms x = 0.7 the compound remains thermodynamically stable. The exchange constants analysis shows the crucial role of exchange interactions between manganese atoms along the c-axis in forming of ferromagnetism. The magnetic transition temperature of Mn2(AlxGa1−x)C alloys increases with increase of the aluminum concentration.

Смотреть статью
Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Professor L.F. Voino-Yasenetsky Krasnoyarsk State Medical University, Krasnoyarsk, 660022 Russia

Доп.точки доступа:
Zamkova, N. G.; Замкова, Наталья Геннадьевна; Draganyuk, O. N.; Драганюк, Оксана Николаевна; Жандун, Вячеслав Сергеевич
}
Найти похожие

    Magnetic, optical, and thermic properties of SrLnCuSe3 (Ln = Dy, Ho, Er, Tm) compounds / N. N. Habibullayev, N. G. Naumov, A. N. Lavrov [et al.] // Magnetochemistry. - 2023. - Vol. 9, Is. 8. - Ст. 194, DOI 10.3390/magnetochemistry9080194. - Cited References: 36. - The study was funded by the Russian Science Foundation, project No. 23-23-00488 . - ISSN 2312-7481
   Перевод заглавия: Магнитные, оптические и термические свойства соединений SrLnCuSe3 (Ln = Dy, Ho, Er, Tm)
Кл.слова (ненормированные):
single-crystal X-ray diffraction -- Curie–Weiss dependence -- magnetic susceptibility -- effective magnetic momentum -- bandgap -- DFT calculations -- Raman spectrometry -- thermal analysis -- scanning electron microscope
Аннотация: SrLnCuSe3 (Ln = Dy, Ho, Er, Tm) compounds crystallize in the Pnma and Cmcm orthorhombic space group and belong to the Eu2CuS3 and KCuZrS3 structural type, respectively. According to a single-crystal XRD study, the SrTmCuSe3 unit cell parameters are a = 4.0631 (4), b = 13.4544 (14), c = 10.4430 (10) A, and V = 570.88 (10) A3. All the studied SrLnCuSe3 samples in the temperature range of 1.77–300 K demonstrate paramagnetic behavior without any features pointing to magnetic ordering. The measured Curie constants coincide with the values expected for Ln3+ ions with good accuracy, which confirms the stoichiometric composition of the samples and the non-magnetic state of the copper ions, Cu1+ (S = 0). The conducted optical absorption study showed that the polycrystalline SrLnCuSe3 (Ln = Dy, Ho, Er, Tm) samples are semiconductors with a direct bandgap ranging from 2.14 eV to 2.31 eV. Two indirect bandgaps were revealed and explained by the presence of optical transitions to highly dispersive subbands in the conduction band. The compounds demonstrate two reversible phase transitions α⇆β, β⇆γ and an incongruent melting at 1606 K (Dy), 1584 K (Ho), 1634 K (Er), and 1620 K (Tm) associated with the formation of solid solutions of SrSe, Cu2-XSe, and Ln2Se3 binary compounds.

смотреть статью,
Scopus,
WOS
Держатели документа:
Institute of Chemistry, University of Tyumen, 625003 Tyumen, Russia
Nikolaev Institute of Inorganic Chemistry SB RAS, 630090 Novosibirsk, Russia
Kirensky Institute of Physics, Federal Research Center, KSC, SB RAS, 660036 Krasnoyarsk, Russia
Department of Photonics and Laser Technology, Siberian Federal University, 660036 Krasnoyarsk, Russia
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center, KSC, SB RAS, 660036 Krasnoyarsk, Russia
Laboratory of Theory and Optimization of Chemical and Technological Processes, University of Tyumen, 625003 Tyumen, Russia
Department of Physics, Far Eastern State Transport University, 680021 Khabarovsk, Russia
Department of Physical and Applied Chemistry, Kurgan State University, 640020 Kurgan, Russia
Department of General and Special Chemistry, Industrial University of Tyumen, 625000 Tyumen, Russia
Institute of Solid State Chemistry, UB RAS, 620990 Ekaterinburg, Russia

Доп.точки доступа:
Habibullayev, N. N.; Naumov, N. G.; Lavrov, A.N.; Kuratieva, N. V.; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Molokeev, M. S.; Молокеев, Максим Сергеевич; Palamarchuk, I. V.; Yurev, I. O.; Denisenko, Y. G.; Andreev, O. V.; Zakharova, A. D.
}
Найти похожие

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

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

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

10.

    Single crystals of EuScCuSe3: Synthesis, experimental and DFT investigations / M. V. Grigoriev, A. V. Ruseikina, V. A. Chernyshev [et al.] // Materials. - 2023. - Vol. 16, Is. 4. - Ст. 1555, DOI 10.3390/ma16041555. - Cited References: 39. - This research was funded by the Tyumen Oblast Government as part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3). The work was supported by The Ministry of Science and Higher Education of the Russian Federation, project, No. FEUZ-2023-0017 . - ISSN 1996-1944
   Перевод заглавия: Монокристаллы EuScCuSe3: синтез, экспериментальные и DFT-исследования
Кл.слова (ненормированные):
quaternary chalcogenides -- crystal structure -- DFT calculations -- semiconductors -- vibrational spectroscopy
Аннотация: EuScCuSe3 was synthesized from the elements for the first time by the method of cesium-iodide flux. The crystal belongs to the orthorhombic system (Cmcm) with the unit cell parameters a = 3.9883(3) Å, b = 13.2776(9) Å, c = 10.1728(7) Å, V = 538.70(7) Å3. Density functional (DFT) methods were used to study the crystal structure stability of EuScCuSe3 in the experimentally obtained Cmcm and the previously proposed Pnma space groups. It was shown that analysis of elastic properties as Raman and infrared spectroscopy are powerless for this particular task. The instability of EuScCuSe3 in space group Pnma space group is shown on the basis of phonon dispersion curve simulation. The EuScCuSe3 can be assigned to indirect wide-band gap semiconductors. It exhibits the properties of a soft ferromagnet at temperatures below 2 K.

Смотреть статью,
WOS,
Читать в сети ИФ
Держатели документа:
Laboratory of Theory and Optimization of Chemical and Technological Processes, University of Tyumen, Tyumen 625003, Russia
Institute of Inorganic Chemistry, University of Stuttgart, D-70569 Stuttgart, Germany
Institute of Natural Sciences and Mathematics, Ural Federal University named after the First President of Russia B.N. Yeltsin, Mira Str. 19, Ekaterinburg 620002, Russia
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
School of Engineering and Construction, Siberian Federal University, Krasnoyarsk 660041, Russia
Institute of Physics and Technology, University of Tyumen, Tyumen 625003, Russia
Institute of Engineering Physics and Radioelectronic of Siberian State University, Krasnoyarsk 660041, Russia
Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
Department of Physics, Far Eastern State Transport University, Khabarovsk 680021, Russia

Доп.точки доступа:
Grigoriev, Maxim V.; Ruseikina, Anna V.; Chernyshev, Vladimir A.; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Garmonov, Alexander A.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Locke, Ralf J. C.; Elyshev, Andrey V.; Schleid, Thomas
}
Найти похожие

11.

    Structure and vibrational spectroscopy of C82 fullerenol valent isomers: An experimental and theoretical joint study / F. N. Tomilin, P. V. Artyushenko, I. A. Shchugoreva [et al.] // Molecules. - 2023. - Vol. 28, Is. 4. - Ст. 1569, DOI 10.3390/molecules28041569. - Cited References: 57. - Synthesis and spectroscopic study of the Gd@C82OxHy complexes were supported by the Ministry of Science and Higher Education of the Russian Federation under project FWES-2022-0005. Molecular design of the fullerene derivatives was supported by the National Research Foundation of the Republic of Korea, grant NRF 2021R1A2C1010455. DFTB3 electronic structure calculations were supported by Project FSWM-2020-0033 of the Russian Ministry of Science and Education . - ISSN 1420-3049
   Перевод заглавия: Структура и колебательная спектроскопия валентных изомеров фуллеренола C82: совместное экспериментальное и теоретическое исследование
Кл.слова (ненормированные):
C82 -- Gd endohedral complexes -- biomedical applications -- fullerenols -- DFTB3 electronic structure calculations -- IR spectra
Аннотация: Gd@C82OxHy endohedral complexes for advanced biomedical applications (computer tomography, cancer treatment, etc.) were synthesized using high-frequency arc plasma discharge through a mixture of graphite and Gd2O3 oxide. The Gd@C82 endohedral complex was isolated by high-efficiency liquid chromatography and consequently oxidized with the formation of a family of Gd endohedral fullerenols with gross formula Gd@C82O8(OH)20. Fourier-transformed infrared (FTIR) spectroscopy was used to study the structure and spectroscopic properties of the complexes in combination with the DFTB3 electronic structure calculations and infrared spectra simulations. It was shown that the main IR spectral features are formed by a fullerenole C82 cage that allows one to consider the force constants at the DFTB3 level of theory without consideration of gadolinium endohedral ions inside the carbon cage. Based on the comparison of experimental FTIR and theoretical DFTB3 IR spectra, it was found that oxidation of the C82 cage causes the formation of Gd@C82O28H20, with a breakdown of the integrity of the parent C82 cage with the formation of pores between neighboring carbonyl and carboxyl groups. The Gd@C82O6(OOH)2(OH)18 endohedral complex with epoxy, carbonyl and carboxyl groups was considered the most reliable fullerenole structural model.

Смотреть статью,
WOS,
Читать в сети ИФ
Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia
School of Non-Ferrous Metals and Materials Science, Siberian Federal University, Krasnoyarsk 660041, Russia
Laboratory for Digital Controlled Drugs and Theranostics, Federal Research Center Krasnoyarsk Scientific Center of the Siberian Branch of the RAS, Krasnoyarsk 660036, Russia
Laboratory for Biomolecular and Medical Technologies, Prof. V.F. Voino-Yasenetsky Krasnoyarsk State Medical University, Krasnoyarsk 660022, Russia
Department of Physics, Tomsk State University, Tomsk 634050, Russia
Department of Chemistry, Kyungpook National University, Daegu 41566, Republic of Korea

Доп.точки доступа:
Tomilin, F. N.; Томилин, Феликс Николаевич; Artyushenko, P. V.; Shchugoreva, I. A.; Rogova, A. V.; Vnukova, N. G.; Внукова, Наталья Григорьевна; Churilov, G. N.; Чурилов, Григорий Николаевич; Shestakov, N. P.; Шестаков, Николай Петрович; Tchaikovskaya, O. N.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Avramov, P. V.
}
Найти похожие

12.

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

13.

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

14.

Zhandun, V. S.
Orthogonal magnetic structures of Fe5O6: representation analysis and DFT calculations / V. S. Zhandun, N. V. Kazak // Book of abstacts of Samarkand International Symposium on Magnetism (SISM-2023) / int. adv. com. S. G. Ovchinnikov [et al.]. - 2023. - Ст. 2PO-L1-18. - P. 62. - РФФИ № 21-52-12033. - Cited References: 4. - РФФИ № 21-52-12033 . - ISBN 978-5-00202-320-2

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

Доп.точки доступа:
Ovchinnikov, S. G. \int. adv. com.\; Овчинников, Сергей Геннадьевич; Kazak, N. V.; Казак, Наталья Валерьевна; Жандун, Вячеслав Сергеевич; Samarkand International Symposium on Magnetism(2023 ; July 2-6 ; Samarkand); Samarkand State University
}
Найти похожие

15.

Zhandun, V. S.
Magnetic and electronic properties of M3B2O6 (Me=Mn, Fe, Co, Ni) kotoites: representation analysis and DFT calculations / V. S. Zhandun, O. N. Draganyuk // V International Baltic Conference on Magnetism. IBCM : Book of abstracts. - 2023. - P. 149. - Cited References: 2. - РНФ № 22-22-20024 ; Красноярский регион. фонд науки

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

Доп.точки доступа:
Draganyuk, O. N.; Драганюк, Оксана Николаевна; Жандун, Вячеслав Сергеевич; International Baltic Conference on Magnetism(5 ; 2023 ; Aug. 20-24 ; Svetlogorsk, Russia); Балтийский федеральный университет им. И. Канта
}
Найти похожие

16.

Zhandun, V. S.
Orthogonal magnetic structures of Fe5O6: representation analysis and DFT calculations / V. S. Zhandun, N. V. Kazak // V International Baltic Conference on Magnetism. IBCM : Book of abstracts. - 2023. - P. 172. - Cited References: 4. - РФФИ № 21-52-12033

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

Доп.точки доступа:
Kazak, N. V.; Казак, Наталья Валерьевна; Жандун, Вячеслав Сергеевич; International Baltic Conference on Magnetism(5 ; 2023 ; Aug. 20-24 ; Svetlogorsk, Russia); Балтийский федеральный университет им. И. Канта
}
Найти похожие

17.

Zhandun, V. S.
The spin-state transition in ACo2O4 spinels (A = Be, Mg, Ca, Cd, Zn) / V. S. Zhandun, O. N. Draganyuk // J. Magn. Magn. Mater. - 2022. - Vol. 552. - Ст. 169206, DOI 10.1016/j.jmmm.2022.169206. - Cited References: 51. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research projects № 19-42-240016: «Control of structural, magnetic, electronic, and optical properties by pressure and intercalation into functional compounds with a spinel structure containing 3d and 4f ions» and № 20-42-240004: “The effect of the composition, pressure, and dimension on the magnetic, electronic, optical, and elastic properties of the magnetic Mn+1AXn (M = Cr, Mn; Fe, A = Al, Ga, Si, Ge, P, In; X = C, N; n = 1-3) MAX-phases”. The calculations were performed with the computer resources of “Complex modeling and data processing research installations of mega-class” SRC “Kurchatovsky Institute” (http://ckp.urcki.ru) . - ISSN 0304-8853
Кл.слова (ненормированные):
Ab initio calculations -- Spinels -- Cobalt ion -- Oxides -- Spin-state transition -- Thin films -- Pressure
Аннотация: The magnetic and electronic properties of the Co-based spinel oxides ACo2O4 (A = Be, Mg, Ca, Zn, Cd) were studied within GGA + U approach. It was found that the Co3+ ion is in a low-spin state due to the effect of the crystal field of octahedral symmetry. It is shown that Co3+ ion undergoes a spin-state transition into the high-spin state under the critical pressure of P = −10 GPa – −20 GPa. This pressure-induced spin-state transition is caused by the redistribution of electrons between the t2g- and eg-orbitals arising with increasing interatomic distances. The role of interatomic distances between Co3+ ion and its ligands is discussed. Thin-film form also favors the appearance of a high-spin state of Co3+ ion. At the same critical pressure, there is a sharp increase in the majority spin bandgap and a sharp decrease in the minority spin bandgap. These findings allow manipulating the spin state of Co3+ ions and bandgap width through the pressure or strain arising in thin films.

Смотреть статью,
Scopus,
Читать в сети ИФ
Держатели документа:
Kirensky Institute of Physics - Federal Research Center “Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences”, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Draganyuk, O. N.; Драганюк, Оксана Николаевна; Жандун, Вячеслав Сергеевич
}
Найти похожие

18.

XMCD and ab initio study of interface-engineered ultrathin Ru/Co/W/Ru films with perpendicular magnetic anisotropy and strong Dzyaloshinskii-Moriya interaction / A. S. Samardak, A. V. Ognev, A. G. Kolesnikov [et al.] // Phys. Chem. Chem. Phys. - 2022. - Vol. 24, Is. 14. - P. 8225-8232, DOI 10.1039/d1cp05456b. - Cited References: 47. - A. V. O., I. G. I. and T. O. thank the Russian Ministry of Science and Higher Education for state support of scientific research conducted under the supervision of leading scientists in Russian institutions of higher education, scientific foundations and state research centers (Project No. 075-15-2021-607) in parts of sample preparation and its magnetic characterization. The micromagnetic simulations performed by M. E. S. were supported by the Russian Ministry of Science and Higher Education under the state task (0657-2020-0013). A. A. P. (ab initio calculations) acknowledges the support from the Russian Foundation for Basic Research (Project No. 19-32-60020) and the Russian Federation President Scholarship for Young Scientists (SP-1640.2021.5). The work of A. S. S. related to the experimental and analytical study of DMI and skyrmion bubbles was supported by the Russian Science Foundation (Project No. 21-42-00041). The authors acknowledge the use of computational resources of the Skoltech supercomputer Zhores47 to obtain the theoretical results presented in this paper. The authors thank ID12 beamline staff for their help during the XMCD experiment and gratefully acknowledge the provision of beamtime (Proposal MA-3661) by the ESRF. The research contribution of M. P. (XMCD anaysis) was partially funded by the Russian Ministry of Science and Higher Education via the budget project of SRF SKIF, Boreskov Institute of Catalysis . - ISSN 1463-9076. - ISSN 1463-9084

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
TOTAL-ENERGY CALCULATIONS
CIRCULAR-DICHROISM
MOLECULAR-DYNAMICS
Аннотация: Understanding the nature of recently discovered spin–orbital induced phenomena and a definition of a general approach for “ferromagnet/heavy-metal” layered systems to enhance and manipulate spin–orbit coupling, spin–orbit torque, and the Dzyaloshinskii–Moriya interaction (DMI) assisted by atomic-scale interface engineering are essential for developing spintronics and spin-orbitronics. Here, we exploit X-ray magnetic circular dichroism (XMCD) spectroscopy at the L2,3-edges of 5d and 4d non-magnetic heavy metals (W and Ru, respectively) in ultrathin Ru/Co/W/Ru films to determine their induced magnetic moments due to the proximity to the ferromagnetic layer of Co. The deduced orbital and spin magnetic moments agree well with the theoretically predicted values, highlighting the drastic effect of constituting layers on the system's magnetic properties and the strong interfacial DMI in Ru/Co/W/Ru films. As a result, we demonstrate the ability to simultaneously control the strength of magnetic anisotropy and intermixing-enhanced DMI through the interface engineered inversion asymmetry in thin-film chiral ferromagnets, which are a potential host for stable magnetic skyrmions.

Смотреть статью,
Scopus,
WOS
Держатели документа:
Far Eastern Fed Univ, Inst High Technol & Adv Mat, Vladivostok 690922, Russia.
Skolkovo Inst Sci & Technol, Moscow 121205, Russia.
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Boreskov Inst Catalysis SB RAS, Synchrotron Radiat Facil SKIF, Koltsov 630559, Russia.
Kyoto Univ, Inst Chem Res, Uji, Kyoto, Japan.
ESRF European Synchrotron, F-38043 Grenoble 9, France.

Доп.точки доступа:
Samardak, Alexander S.; Ognev, Alexey, V; Kolesnikov, Alexander G.; Stebliy, Maksim E.; Samardak, Vadim Yu; Iliushin, Ilia G.; Pervishko, Anastasiia A.; Yudin, Dmitry; Platunov, M. S.; Платунов, Михаил Сергеевич; Ono, Teruo; Wilhelm, Fabrice; Rogalev, Andrey; Russian Ministry of Science and Higher Education [075-15-2021-607, 0657-2020-0013]; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [19-32-60020]; Russian Federation President Scholarship for Young Scientists [SP-1640.2021.5]; Russian Science FoundationRussian Science Foundation (RSF) [21-42-00041]; Russian Ministry of Science and Higher Education
}
Найти похожие

19.

    Quaternary selenides EuLnCuSe3: Synthesis, structures, properties and in silico studies / M. V. Grigoriev, L. A. Solovyov, A. V. Ruseikina [et al.] // Int. J. Mol. Sci. - 2022. - Vol. 23, Is. 3. - Ст. 1503, DOI 10.3390/ijms23031503. - Cited References: 90 . - ISSN 1422-0067
   Перевод заглавия: Четвертичные селениды EuLnCuSe3: синтез, структура, свойства и компьютерное моделирование

РУБ Biochemistry & Molecular Biology + Chemistry, Multidisciplinary
Рубрики:
RARE-EARTH
   CRYSTAL-STRUCTURES
   MAGNETIC-PROPERTIES
   THERMOELECTRIC PERFORMANCE
Кл.слова (ненормированные):
inorganic materials -- ab initio calculations -- magnetic measurements -- lattice dynamics -- vibrational spectroscopy -- optical spectroscopy -- negative magnetization
Аннотация: In this work, we report on the synthesis, in-depth crystal structure studies as well as optical and magnetic properties of newly synthesized heterometallic quaternary selenides of the Eu+2Ln+3Cu+1Se3 composition. Crystal structures of the obtained compounds were refined by the derivative difference minimization (DDM) method from the powder X-ray diffraction data. The structures are found to belong to orthorhombic space groups Pnma (structure type Ba2MnS3 for EuLaCuSe3 and structure type Eu2CuS3 for EuLnCuSe3, where Ln = Sm, Gd, Tb, Dy, Ho and Y) and Cmcm (structure type KZrCuS3 for EuLnCuSe3, where Ln = Tm, Yb and Lu). Space groups Pnma and Cmcm were delimited based on the tolerance factor t’, and vibrational spectroscopy additionally confirmed the formation of three structural types. With a decrease in the ionic radius of Ln3+ in the reported structures, the distortion of the (LnCuSe3) layers decreases, and a gradual formation of the more symmetric structure occurs in the sequence Ba2MnS3 → Eu2CuS3 → KZrCuS3. According to magnetic studies, compounds EuLnCuSe3 (Ln = Tb, Dy, Ho and Tm) each exhibit ferrimagnetic properties with transition temperatures ranging from 4.7 to 6.3 K. A negative magnetization effect is observed for compound EuHoCuSe3 at temperatures below 4.8 K. The magnetic properties of the discussed selenides and isostructural sulfides were compared. The direct optical band gaps for EuLnCuSe3, subtracted from the corresponding diffuse reflectance spectra, were found to be 1.87–2.09 eV. Deviation between experimental and calculated band gaps is ascribed to lower d states of Eu2+ in the crystal field of EuLnCuSe3, while anomalous narrowing of the band gap of EuYbCuSe3 is explained by the low-lying charge-transfer state. Ab initio calculations of the crystal structures, elastic properties and phonon spectra of the reported compounds were performed.

Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Держатели документа:
Univ Tyumen, Lab Theory & Optimizat Chem & Technol Processes, Tyumen 625003, Russia.
SB RAS, Inst Chem & Chem Technol, Fed Res Ctr KSC, Krasnoyarsk 660036, Russia.
Univ Tyumen, Inst Chem, Tyumen 625003, Russia.
Siberian Fed Univ, Dept Photon & Laser Technol, Krasnoyarsk 660079, Russia.
RAS, SB, Fed Res Ctr KSC, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Ural Fed Univ, Inst Nat Sci & Math, Mira Str 19, Ekaterinburg 620002, Russia.
Univ Tyumen, Inst Phys & Technol, Tyumen 625003, Russia.
Kemerovo State Univ, Res & Dev Dept, Kemerovo 650000, Russia.
Siberian Fed Univ, Inst Engn Phys & Radioelect, Krasnoyarsk 660079, Russia.
Siberian Fed Univ, Sch Engn & Construct, Krasnoyarsk 660041, Russia.
Univ Tyumen, Engn Ctr Composite Mat Based Wolfram Cpds & Rare, Tyumen 625003, Russia.
Univ Stuttgart, Inst Inorgan Chem, D-70569 Stuttgart, Germany.
Kurgan State Univ, Adv Mat Ind & Biomed Lab, Sovetskaya Str 63-4, Kurgan 640020, Russia.
Ural Fed Univ, Innovat Ctr Chem & Pharmaceut Technol, Mira Str 19, Ekaterinburg 620002, Russia.

Доп.точки доступа:
Grigoriev, Maxim V.; Solovyov, Leonid A.; Ruseikina, Anna V.; Aleksandrovsky, A. S.; Александровский, Александр Сергеевич; Chernyshev, Vladimir A.; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Garmonov, Alexander A.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Shestakov, N. P.; Шестаков, Николай Петрович; Matigorov, Alexey V.; Volkova, Svetlana S.; Ostapchuk, Evgeniy A.; Kertman, Alexander V.; Schleid, Thomas; Safin, Damir A.
}
Найти похожие

20.

    Growth of a novel K0.4Rb0.6Pb2Cl5 crystal and theoretical and experimental studies of its electronic and optical properties / O. Y. Khyzhun, T. V. Vu, A. A. Lavrentyev [et al.] // Opt. Mater. - 2022. - Vol. 124. - Ст. 112050, DOI 10.1016/j.optmat.2022.112050. - Cited References: 54. - This work was supported by the Ministry of Education and Science of the Russian Federation , grant FSUS-2020-0036 , and was partly performed on the state assignment of IGM SB RAS. The X-ray single crystal data were derived using the analytical equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS" . - ISSN 0925-3467
   Перевод заглавия: Выращивание нового кристалла K0.4Rb0.6Pb2Cl5 и теоретические и экспериментальные исследования его электронных и оптических свойств
Кл.слова (ненормированные):
Crystal growth -- Ab initio calculations -- X-ray photoelectron spectroscopy -- Electronic structure -- Optical properties
Аннотация: We report on successful growth by Bridgman method of an optical quality K0.4Rb0.6Pb2Cl5 crystal and determination of its crystal structure and electronic and optical properties. In particular, the present results indicate that the K0.4Rb0.6Pb2Cl5 crystal crystallizes in monoclinic space group P21/c, with the unit-cell parameters as follows: a = 8.9484(2) Å, b = 7.9802(2) Å, c = 12.5359 Å, and β = 90.1220(10)°. For the K0.4Rb0.6Pb2Cl5 crystal, we use X-ray photoelectron spectroscopy (XPS) to measure binding energies of the core-level electrons for constituting atoms and to reveal the energy distribution of the valence electronic states. Our XPS measurements indicate very low hygroscopicity of the K0.4Rb0.6Pb2Cl5 crystal surface and partial alteration from Pb2+ ions to Pb0 when using bombardment with 3 kV Ar + ions. To find peculiarities of filling the valence band and the conduction band of the K0.4Rb0.6Pb2Cl5 crystal by partial densities of electronic states associated with the composing atoms, we apply different approaches for exchange-correlation potential using model K0.5Rb0.5Pb2Cl5 solid solution. We have found that the finest agreement of the experimental and theoretical data is derived when in the calculating procedure we use Tran-Blaha modified Becke-Johnson (TB-mBJ) potential involving spin-orbit coupling and the Hubbard parameter U (TB-mBJ + U + SOC approach). The present theoretical TB-mBJ + U + SOC results predict that K0.5Rb0.5Pb2Cl5 is a non-direct material with energy band gap of 4.167 eV. The optical properties of K0.5Rb0.5Pb2Cl5 are elucidated theoretically in detail based on first-principles calculations within the TB-mBJ + U + SOC model.

Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Держатели документа:
Frantsevych Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, Kyiv, 03142, Ukraine
Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, Viet Nam
Faculty of Electrical & Electronics Engineering, Ton Duc Thang University, Ho Chi Minh City, Viet Nam
Department of Electrical Engineering and Electronics, Don State Technical University, 1 Gagarin Square, Rostov-on-Don, 344010, Russian Federation
Department of Computational Technique and Automated System Software, Don State Technical University, 1 Gagarin Square, Rostov-on-Don, 344010, Russian Federation
Laboratory of Functional Materials, Novosibirsk State University, Novosibirsk, 630090, Russian Federation
Laboratory of Crystal Growth, V.S. Sobolev Institute of Geology and Mineralogy, SB RAS, Novosibirsk, 630090, Russian Federation
Laboratory of Crystal Physics, Kirensky Institute of Physics, SB RAS, Krasnoyarsk, 660036, Russian Federation
Research and Development Department, Kemerovo State University, Kemerovo, 650000, Russian Federation

Доп.точки доступа:
Khyzhun, O. Y.; Vu, T. V.; Lavrentyev, A. A.; Gabrelian, B. V.; Denysyuk, N. M.; Isaenko, L. I.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Goloshumova, A. A.; Tarasova, A. Y.
}
Найти похожие