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Вид документа : Статья из журнала
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Автор(ы) : Zhandun V. S., Draganyuk O. N., Zamkova N. G.
Заглавие : Magnetic structure and pressure-induced spin-crossover in Me3B2O6 (Me = Mn, Fe, Co, Ni) kotoites: Representation analysis and DFT calculations
Колич.характеристики :10 с
Место публикации : Comput. Mater. Sci. - 2024. - Vol. 236. - Ст.112859. - ISSN 09270256 (ISSN), DOI 10.1016/j.commatsci.2024.112859. - ISSN 18790801 (eISSN)
Примечания : 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
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.
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Вид документа : Статья из журнала
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Автор(ы) : Begunovich L. V., Kovaleva E. A., Korshunov M. M., Shabanov V. F.
Заглавие : Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: A DFT study of the B800 part
Колич.характеристики :7 с
Место публикации : J. Photochem. Photobiol. A: Chem. - 2024. - Vol. 450. - Ст.115454. - ISSN 10106030 (ISSN), DOI 10.1016/j.jphotochem.2023.115454. - ISSN 18732666 (eISSN)
Примечания : Cited References: 42. - This work was supported by the state assignment of the Ministry of Science and Higher Education of the Russian Federation. Authors would like to thank Information Technology Centre, Novosibirsk State University for providing access to their supercomputers. L.V.B. would like to thank Irkutsk Supercomputer Center of SB RAS for providing the access to HPC-cluster «Akademik V.M. Matrosov» (Irkutsk Supercomputer Center of SB RAS, Irkutsk: ISDCT SB RAS; http://hpc.icc.ru, accessed 20.10.2023)
Аннотация: We’ve studied the B800 part of Rhodoblastus acidophilus light-harvesting complex (LH2) by several quantum chemical techniques based on the density functional theory (DFT) and determined the specific method and a minimal reliable model suitable for further studies of the LH2. In addition to bacteriochlorophyll a molecules, the minimal model includes two α and one β chain amino acids. Within the model, we are able to reproduce the contribution of the B800 ring of nine bacteriochlorophyll a molecules to the near infrared Qy absorption band. We also discuss the use of hybrid DFT calculations for precise energy and optical estimations and DFT-based tight binding (DFTB) method for the large-scale calculations. Crucial importance of Hartree-Fock exchange interaction for the correct description of B800 peak position was shown.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Kazak N. V., Kupenko I., Vasiukov D., Li X., Blackburn E., Ovchinnikov S. G.
Заглавие : Orthogonal magnetic structures of Fe4O5: representation analysis and DFT calculations
Колич.характеристики :10 с
Место публикации : Dalton Trans. - 2024. - Vol. 53, Is. 5. - P.2242-2251. - ISSN 14779226 (ISSN), DOI 10.1039/D3DT03437B. - ISSN 14779234 (eISSN)
Примечания : 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
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.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Aleksandrovsky A. S., Chimitova O.D., Pankin D.V., Popov Z.I., Sukhanova E.V., Molokeev M. S., Adichtchev S.V., Pugachev A.M., Nemtsev I. V.
Заглавие : Solid state synthesis, structural, DFT and spectroscopic analysis of EuAl3(BO3)4
Колич.характеристики :10 с
Место публикации : Mater. Chem. Phys. - 2024. - Vol. 320. - Ст.129400. - ISSN 02540584 (ISSN), DOI 10.1016/j.matchemphys.2024.129400. - ISSN 18793312 (eISSN)
Примечания : Cited References: 55. - The work was carried out within the state assignment No FWES-2024-0003 of Kirensky Institute of Physics. This work was partially supported by the state order of BINM SB RAS (0273-2021-0008). The samples for this research were synthesized using equipment of the CCU BINM SB RAS. The reflectance spectrum was obtained at the Center for Optical and Laser Materials Research of Research park of St. Petersburg State University. The SEM measurements were performed at Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS"
Аннотация: Huntite-like borates are versatile and promising materials with wide range of applications in frequency conversion, UV light generation, lighting, displays, quantum information storage, and more, demonstrated by their various properties and uses in scientific research. In this work, EuAl3(BO3)4 powder was prepared through multi-stage solid-state reaction method using high-purity starting reagents: Eu2O3, Al2O3 and H3BO3, considering a 20 wt% excess of H3BO3 to compensate for B2O3 volatilization. Obtained samples undergo several treatments at varying temperatures and their phase purity is subsequently verified through powder X-ray diffraction analysis. The scanning electron microscopy reveals that resulting EuAl3(BO3)4 powder consists of granules exhibiting irregular morphologies with dimensions of 0.5–8 μm. The electronic band structure of EuAl3(BO3)4, calculated using the GGA PBE method, reveals f-states of Eu near 4 eV. These states do not produce emphasized peaks on simulated absorbance spectra. Using of DFT + U for the f-states of Eu pushed up f-bands above 6 eV and the charge transfer from p-O to d-Eu was obtained (Egdirect = 5.63 eV, Egindirect = 5.37 eV using Ueff = 4 eV). The variation of Ueff has a weak influence on the position of the bottom of the conduction band. The experimental bandgaps of EuAl3(BO3)4 crystalline powder, both direct and indirect, are found to be 3.96 and 3.67 eV, correspondingly. These values are lower than theoretical values what is associated with limitations of DFT calculations involving f electrons. The Raman spectrum of EuAl3(BO3)4 powder is discussed, detailing the contributions of different ions to specific spectral bands. Investigation of high-resolution luminescence spectra shows the possibility to estimate the content of defects by the testing the violation of the prohibition of ultranarrow 5D0 → 7F0 line that is forbidden in the ideal crystalline structure of trigonal EuAl3(BO3)4.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Kazak N. V., Vasiukov D. M.
Заглавие : Magnetic structure of Fe5O6: Group-theoretical analysis and DFT calculations
Колич.характеристики :5 с
Место публикации : JETP Lett. - 2024. - Vol. 119, Is. 4. - P.294-298. - ISSN 00213640 (ISSN), DOI 10.1134/S0021364023604244. - ISSN 10906487 (eISSN)
Примечания : 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)
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.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Жандун, Вячеслав Сергеевич, Казак, Наталья Валерьевна, Васюков Д. М.
Заглавие : Магнитная структура Fe5O6: теоретико-групповой анализ и DFT-расчет
Колич.характеристики :6 с
Место публикации : Письма в ЖЭТФ. - 2024. - Т. 119, Вып. 4. - С. 283-288. - ISSN 0370274X (ISSN), DOI 10.31857/S1234567824040062
Примечания : Библиогр.: 27. - Данная работа финансировалась за счет средств Российского фонда фундаментальных исследований (проект # 21-52-12033) и Шведского исследовательского совета (Swedish Research Council, проект # 2018-04704)
Аннотация: Магнитная структура Fe5O6 изучена теоретически путем комбинации теоретико-группового анализа и DFT + U расчетов электронного спектра. Расчет выполнен для магнитного вектора k=(0, 0, 0). Основное магнитное состояние отвечает ортогональному упорядочению двух магнитных подсистем: магнитные моменты ионов Fe2+/Fe3+ в октаэдрических узлах (пластины октаэдров) направлены вдоль c-оси и антиферромагнитно упорядочены, в то время как магнитные моменты ионов Fe2+ в тригональных призмах, образующих цепочки, направлены вдоль оси b и антиферромагнитно связаны вдоль оси c. Появление ненулевой антиферромагнитной компоненты магнитных моментов в пластинах октаэдров вдоль b-оси является следствием влияния магнитных цепочек на трехмерную магнитную структуру.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Habibullayev N. N., Naumov N. G., Lavrov A.N., Kuratieva N. V., Aleksandrovsky A. S., Oreshonkov A. S., Molokeev M. S., Palamarchuk I. V., Yurev I. O., Denisenko Y. G., Andreev O. V., Zakharova A. D.
Заглавие : Magnetic, optical, and thermic properties of SrLnCuSe3 (Ln = Dy, Ho, Er, Tm) compounds
Место публикации : Magnetochemistry. - 2023. - Vol. 9, Is. 8. - Ст.194. - ISSN 23127481 (eISSN), DOI 10.3390/magnetochemistry9080194
Примечания : Cited References: 36. - The study was funded by the Russian Science Foundation, project No. 23-23-00488
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.
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Вид документа : Статья из журнала
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Автор(ы) : Smirnov, Mikhail, Roginskii, Evgenii, Savin, Aleksandr, Oreshonkov A. S., Pankin, Dmitrii
Заглавие : Density-functional study of the Si/SiO2 interfaces in short-period superlattices: Vibrational states and Raman spectra
Колич.характеристики :18 с
Место публикации : Photonics. - 2023. - Vol. 10, Is. 8. - Ст.902. - ISSN 23046732 (eISSN), DOI 10.3390/photonics10080902
Примечания : 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 UniversityThe 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
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.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Орешонков, Александр Сергеевич, Суханова Е. В., Попов, Захар Иванович
Заглавие : DFT моделирование спектров КРС монослойных дихалькогенидов молибдена со структурой типа «Янус»
Коллективы : "Комбинационное рассеяние - 95 лет исследований", Российская конференция и школа молодых ученых по актуальным проблемам спектроскопии комбинационного рассеяния света, Школа молодых ученых по актуальным проблемам спектроскопии комбинационного рассеяния света (с участием иностранных ученых), Институт физики полупроводников им. А.В. Ржанова Сибирского отделения РАН
Место публикации : Комбинационное рассеяние - 95 лет исследований: тезисы докл./ сопредс. конф. В. Ф. Шабанов, зам. предс. конф., чл. орг. ком. А. Н. Втюрин, чл. орг. ком. А. С. Крылов, чл. орг. ком. С. Н. Крылова. - Новосибирск, 2023. - С. 58. - DOI 10.34077/SCATTERING95-58
Примечания : Библиогр.: 3. - РНФ №21-73-20183
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Slobodchikov, Anatoly A., Nekrasov, Igor A., Begunovich L. V., Makarov I. A., Korshunov M. M., Ovchinnikov S. G.
Заглавие : Electronic structure and minimal models for flat and corrugated CuO monolayers: An ab initio study
Место публикации : Materials. - 2023. - Vol. 16, Is. 2. - Ст.658. - ISSN 1996-1944 (ISSN), DOI 10.3390/ma16020658
Примечания : Cited References: 24. - This research was in part funded by the Russian Science Foundation grant number 23-22-00372
Аннотация: CuO atomic thin monolayer (mlCuO) was synthesized recently. Interest in the mlCuO is based on its close relation to CuO2 layers in typical high temperature cuprate superconductors. Here, we present the calculation of the band structure, the density of states and the Fermi surface of the flat mlCuO as well as the corrugated mlCuO within the density functional theory (DFT) in the generalized gradient approximation (GGA). In the flat mlCuO, the Cu-3dx2−y2 band crosses the Fermi level, while the Cu-3dxz,yz hybridized band is located just below it. The corrugation leads to a significant shift of the Cu-3dxz,yz hybridized band down in energy and a degeneracy lifting for the Cu-3dx2−y2 bands. Corrugated mlCuO is more energetically favorable than the flat one. In addition, we compared the electronic structure of the considered CuO monolayers with bulk CuO systems. We also investigated the influence of a crystal lattice strain (which might occur on some interfaces) on the electronic structure of both mlCuO and determined the critical strains of topological Lifshitz transitions. Finally, we proposed a number of different minimal models for the flat and the corrugated mlCuO using projections onto different Wannier functions basis sets and obtained the corresponding Hamiltonian matrix elements in a real space.
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Grigoriev, Maxim V., Ruseikina, Anna V., Chernyshev, Vladimir A., Oreshonkov A. S., Garmonov, Alexander A., Molokeev M. S., Locke, Ralf J. C., Elyshev, Andrey V., Schleid, Thomas
Заглавие : Single crystals of EuScCuSe3: Synthesis, experimental and DFT investigations
Место публикации : Materials. - 2023. - Vol. 16, Is. 4. - Ст.1555. - ISSN 19961944 (eISSN), DOI 10.3390/ma16041555
Примечания : 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
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.
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12.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zhandun V. S., Kazak N. V.
Заглавие : Orthogonal magnetic structures of Fe5O6: representation analysis and DFT calculations
Коллективы : Samarkand International Symposium on Magnetism, Samarkand State University
Место публикации : 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. - ISBN 978-5-00202-320-2
Примечания : РФФИ № 21-52-12033. - Cited References: 4. - РФФИ № 21-52-12033
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Yakimanskiy, Anton A., Kaskevich, Ksenia I., Chulkova, Tatiana G., Krasnopeeva, Elena L., Savilov, Serguei V., Voinova, Vera V., Neumolotov, Nikolay K., Zhdanov, Andrey P., Rogova, Anastasia V., Tomilin F. N., Zhizhin, Konstantin Yu., Yakimansky, Alexander V.
Заглавие : Effect of complexation with closo-decaborate anion on photophysical properties of copolyfluorenes containing dicyanophenanthrene units in the main chain
Колич.характеристики :11 с
Место публикации : Micro. - 2023. - Vol. 3, Is. 4. - P.930-940. - ISSN 26738023 (eISSN), DOI 10.3390/micro3040063
Примечания : Cited References: 23. - This work was supported by the Russian Science Foundation, grant no. 23-43-00060
Аннотация: The functionalization of copolyfluorenes containing dicyanophenanthrene units by closo-decaborate anion is described. Target copolyfluorenes were analyzed using SEM, UV-vis, luminescence, NMR, and Fourier-transform infrared (FTIR) spectroscopy. The effect of complexation with the closo-decaborate anion on the photophysical properties was studied both experimentally and theoretically. The PL data indicate an efficient charge transfer from fluorene to the dicyanophenanthrene units coordinated to the closo-decaborate. The coordination of closo-decaborate clusters to the nitrile groups of copolyfluorenes provides an important route to new materials for sensors and light-emitting devices while, at the same time, serving as a platform for further study of the nature of boron clusters.
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14.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zhandun V. S., Kazak N. V.
Заглавие : Orthogonal magnetic structures of Fe5O6: representation analysis and DFT calculations
Коллективы : International Baltic Conference on Magnetism, Балтийский федеральный университет им. И. Канта
Место публикации : V International Baltic Conference on Magnetism. IBCM: Book of abstracts. - 2023. - P.172
Примечания : Cited References: 4. - РФФИ № 21-52-12033
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Sukhanova E. V., Popov Z. I.
Заглавие : Phonon dynamics in MoSi2N4: insights from DFT calculations
Колич.характеристики :11 с
Место публикации : Phys. Chem. Chem. Phys. - 2023. - Vol. 25, Is. 43. - P.29831-29841. - ISSN 14639076 (ISSN), DOI 10.1039/D3CP02921B. - ISSN 14639084 (eISSN)
Примечания : Cited References: 74. - The authors acknowledge financial support from Russian Science Foundation (project №21-73-20183, https://rscf.ru/project/21-73-20183/)
Аннотация: We have reported the density functional theory investigations on the monolayer, 2 layered and bulk MoSi2N4 in three structural modifications called as α1 [Science, DOI: 10.1126/science.abb7023], α2 and α3 [Adv. Funct. Mater., DOI: 10.1002/adfm.202214050]. We showed that in the case of monolayers the difference in total energies is less than 0.1 eV between α1 and α3 phases, and less than 0.2 eV between α1 and α2 geometries. The most energetically favorable layer stacking for the bulk structures of each phase was investigated. All considered modifications are dynamically stable from a single layer to a bulk structure in energetically favorable stacking. Raman spectra for the monolayer, 2 layered and bulk structures were simulated and the vibrational analysis was performed. The main difference between in the obtained spectra is associated with the position of the strongest band which depends on the Mo-N bond length. According to the obtained data, we can conclude that Raman line at 348 cm–1 in the experimental spectra of MoSi2N4, can have more complex explanation then just Γ-point Raman-active vibration as was discussed before in [Science, DOI: 10.1126/science.abb7023].
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16.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zhandun V. S., Draganyuk O. N.
Заглавие : Magnetic and electronic properties of M3B2O6 (Me=Mn, Fe, Co, Ni) kotoites: representation analysis and DFT calculations
Коллективы : International Baltic Conference on Magnetism, Балтийский федеральный университет им. И. Канта
Место публикации : V International Baltic Conference on Magnetism. IBCM: Book of abstracts. - 2023. - P.149
Примечания : Cited References: 2. - РНФ № 22-22-20024 ; Красноярский регион. фонд науки
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17.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Begunovich L. V., Korshunov M. M., Ovchinnikov S. G.
Заглавие : Magnetic collapse in Fe3Se4 under high pressure
Место публикации : Materials. - 2022. - Vol. 15, Is. 13. - Ст.4583. - ISSN 19961944 (ISSN), DOI 10.3390/ma15134583
Примечания : Cited References: 27. - L.V.B. and S.G.O. acknowledge the support of the Russian Science Foundation (Project 18-12-00022Π). We acknowledge the useful discussions with M.A. Vysotin. L.V.B. would like to thank the Information Technology Center, Novosibirsk State University, for providing access to their supercomputer facilities
Аннотация: Electronic structure and magnetic properties of Fe3Se4 are calculated using the density functional approach. Due to the metallic properties, magnetic moments of the iron atoms in two nonequivalent positions in the unit cell are different from ionic values for Fe3+ and Fe2+ and are equal to M1=2.071μB and M2=−2.042μB, making the system ferrimagnetic. The total magnetic moment for the unit cell is 2.135μB. Under isotropic compression, the total magnetic moment decreases non-monotonically and correlates with the non-monotonic dependence of the density of states at the Fermi level N(EF). For 7% compression, the magnetic order changes from the ferrimagnetic to the ferromagnetic. At 14% compression, the magnetic order disappears and the total magnetic moment becomes zero, leaving the system in a paramagnetic state. This compression corresponds to the pressure of 114 GPa. The magnetic ordering changes faster upon application of an isotropic external pressure due to the sizeable anisotropy of the chemical bondings in Fe3Se4. The ferrimagnetic and paramagnetic states occur under pressures of 5.0 and 8.0 GPa, respectively. The system remains in the metallic state for all values of compression.
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S.
Заглавие : SI: Advances in density functional theory (DFT) studies of solids
Место публикации : Mater. - 2022. - Vol. 15, Is. 6. - Ст.2099. - ISSN 19961944 (ISSN), DOI 10.3390/ma15062099
Примечания : Cited References: 10
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Begunovich L. V., Korshunov M. M.
Заглавие : Band structure of organic-ion-intercalated (EMIM)xFeSe superconductor
Место публикации : Materials. - 2022. - Vol. 15, Is. 5. - Ст.1856. - ISSN 19961944 (ISSN), DOI 10.3390/ma15051856
Примечания : Cited References: 62. - This work was supported in part by Russian Science Foundation (Project 19-73-10015)
Аннотация: The band structure and the Fermi surface of the recently discovered superconductor (EMIM)xFeSe are studied within the density functional theory in the generalized gradient approximation. We show that the bands near the Fermi level are formed primarily by Fe-d orbitals. Although there is no direct contribution of EMIM orbitals to the near-Fermi level states, the presence of organic cations leads to a shift of the chemical potential. It results in the appearance of small electron pockets in the quasi-two-dimensional Fermi surface of (EMIM)xFeSe.
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20.

Вид документа : Статья из сборника (том многотомника)
Шифр издания :
Автор(ы) : Орешонков, Александр Сергеевич, Попов, Захар Иванович
Заглавие : DFT-моделирование спектров КРС монослоёв XMoY (X=S, Se; Y=Se, Te, O)
Коллективы : Сибирский федеральный университет, Российская академия наук, Сибирское отделение РАН, Федеральный исследовательский центр "Красноярский научный центр Сибирского отделения Российской академии наук", Институт физики им. Л.В. Киренского Сибирского отделения РАН, Всероссийская научная конференция с международным участием "Енисейская фотоника-2022", "Енисейская фотоника", Всероссийская научная конференция с международным участием
Место публикации : Енисейская фотоника-2022: тезисы докладов : в 2-х т./ Сиб. федер. ун-т [и др.]. - Красноярск, 2022. - Т. 1, Секция 1: Новые оптические материалы. - С. 89. - ISBN 978-5-6045250-1-2
Примечания : Библиогр.: 2
Аннотация: В работе выполнено численное моделирование спектров комбинационного рассеяния света монослоёв XMoY (X=S, Se; Y=Se, Te, O). Валидность используемого подхода подтверждена путём сравнения полученных спектров с имеющимися экспериментальными данными. Проанализированы как графеноподобные 1H и 1T фазы, так и монослои со структурами 1Tʹ, 1Hʹ, 1Aʹ и 1S.
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