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Каталог книг и брошюр библиотеки ИФ СО РАН

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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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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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kostyukov A. S., Gerasimov V. S., Ershov A. E., Bulgakov E. N.
Заглавие : Ring of bound states in the continuum in the reciprocal space of a monolayer of high-contrast dielectric spheres
Коллективы : RFBR Russian Foundation for Basic Research (RFBR); Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science [20-42-240003]; Ministry of Science and Higher Education of the Russian Federation [FSRZ-20200008]
Место публикации : Phys. Rev. B. - 2022. - Vol. 105, Is. 7. - Ст.075404. - ISSN 2469-9950, DOI 10.1103/PhysRevB.105.075404. - ISSN 2469-9969(eISSN)
Примечания : Cited References: 43. - This research was supported by RFBR, Krasnoyarsk Territory, and Krasnoyarsk Regional Fund of Science, Project No. 20-42-240003, by the Ministry of Science and Higher Education of the Russian Federation, Project No. FSRZ-20200008
Предметные рубрики: PHOTONIC BAND-STRUCTURE
FANO RESONANCES
SCATTERING
Аннотация: We consider light scattering by two-dimensional arrays of high-index dielectric spheres arranged into a triangular and square lattices. We demonstrate the appearance of the double degenerate accidental super-BIC modes with extremely suppressed radiative losses in the vicinity of the Γ point of the leaky band of the triangular lattice. Two rings of BICs (circular lines of BICs in reciprocal space) with different polarization appear at the point of the super-BIC destruction. The radius of the ring BIC (RBIC) changes as a function of the sphere's radius. We propose a generic analytical expression to describe the behavior of the guided mode decay rate as a function of the sphere radii and the wave vector in the vicinity of the RBIC. The results are explained using a multipolar approach.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Loiko V. A., Konkolovich A. V., Misckevich A. A., Krakhalev M. N., Prishchepa O. O., Shabanov A. V., Zyryanov V. Ya.
Заглавие : Electro-optical response of a monolayer polymer dispersed nematic liquid crystal film doped with surfactant
Место публикации : Liquid crystal polymer nanocomposites/ ed.: P. M. Visakh [et al.]: Elsevier, 2022. - Chap. 7. - P.163-211. - (Woodhead publishing in materials). - ISBN 978-0-12-822128-0, DOI https://doi.org/10.1016/B978-0-12-822128-0.00006-6
Примечания : References: 86
Аннотация: Light scattering and transmission by a monolayer polymer dispersed liquid crystal film containing liquid crystal droplets with inhomogeneous anchoring of liquid crystal molecules at the polymer-droplet interface is considered theoretically and experimentally. The developed optical model is based on the anomalous diffraction and interference approximations of the theory of scattering of waves. It is applied to describe the interference quenching effect for the coherently transmitted light and electrically controllable symmetry breaking effect in small-angle structure of light scattered by film containing droplets with inhomogeneous anchoring. The analysis of transmittance and reflectance of the one-dimensional photonic crystals composed of monolayers is carried out. The formation of the photonic band gaps is analyzed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Sukhanova E. V., Popov Z. I.
Заглавие : Raman spectroscopy of Janus MoSSe monolayer polymorph modifications using density functional theory
Место публикации : Materials. - 2022. - Vol. 15, Is. 11. - Ст.3988. - ISSN 19961944 (ISSN), DOI 10.3390/ma15113988
Примечания : Cited References: 45. - This research was funded by Russian Science Foundation, grant number 21-73-20183
Аннотация: Two-dimensional transition metal dichalcogenides (TMDs) with Janus structures are at-tracting increasing attention due to their emerging superior properties in breaking vertical mirror symmetry when compared to conventional TMDs, which can be beneficial in fields such as piezoe-lectricity and photocatalysis. The structural investigations of such materials, along with other 2D materials, can be successfully carried out using the Raman spectroscopy method. One of the key elements in such research is the theoretical spectrum, which may assist in the interpretation of experimental data. In this work, the simulated Raman spectrum of 1H-MoSSe and the predicted Raman spectra for 1T, 1T’, and 1H’ polymorph modifications of MoSSe monolayers were characterized in detail with DFT calculations. The interpretation of spectral profiles was made based on the analysis of the lattice dynamics and partial phonon density of states. The presented theoretical data open the possibility of an accurate study of MoSSe polymorphs, including the control of the synthesized material quality and the characterization of samples containing a mixture of polymorphs.
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Вид документа : Однотомное издание
Шифр издания :
Автор(ы) : Loiko V. A., Konkolovich A. V., Miskevich A. A., Krakhalev M. N., Prishchepa O. O., Shabanov A. V., Zyryanov V. Ya.
Заглавие : Electro-optical response of a monolayer polymer dispersed nematic liquid crystal film doped with surfactant
Место публикации : Liquid Crystal Polymer Nanocomposites: Woodhead Publishing, 2022. - Chapter 7. - P.163-211. - , DOI 10.1016/B978-0-12-822128-0.00006-6
Примечания : Cited References: 86
Аннотация: Light scattering and transmission by a monolayer polymer dispersed liquid crystal film containing liquid crystal droplets with inhomogeneous anchoring of liquid crystal molecules at the polymer-droplet interface is considered theoretically and experimentally. The developed optical model is based on the anomalous diffraction and interference approximations of the theory of scattering of waves. It is applied to describe the interference quenching effect for the coherently transmitted light and electrically controllable symmetry breaking effect in small-angle structure of light scattered by film containing droplets with inhomogeneous anchoring. The analysis of transmittance and reflectance of the one-dimensional photonic crystals composed of monolayers is carried out. The formation of the photonic band gaps is analyzed.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Averyanov D. V., Sokolov, Ivan S., Platunov M. S., Wilhelm, Fabrice, Rogalev, Andrei, Gargiani, Pierluigi, Valvidares, Manuel, Jaouen, Nicolas, Parfenov, Oleg E., Taldenkov, Alexander N., Karateev, Igor A., Tokmachev, Andrey M., Storchak V. G.
Заглавие : Competing magnetic states in silicene and germanene 2D ferromagnets
Место публикации : Nano Res. - 2020. - Vol. 13, Is. 12. - P.3396-3402. - ISSN 1998-0124, DOI 10.1007/s12274-020-3027-y. - ISSN 1998-0000(eISSN)
Примечания : Cited References: 58. - This work was supported by National Research Center (NRC) "Kurchatov Institute" (No. 1359, characterization) and the Russian Science Foundation (No. 19-19-00009 (synthesis) and No. 20-79-10028 (magnetization measurements)). D. V. A. also acknowledges support from the President's scholarship (SP 1398.2019.5). The measurements have been carried out using equipment of the resource centers of electrophysical and electron microscopy techniques in NRC "Kurchatov Institute"
Предметные рубрики: RAY CIRCULAR-DICHROISM
ABSORPTION
Аннотация: Two-dimension (2D) magnets have recently developed into a class of stoichiometric materials with prospective applications in ultra-compact spintronics and quantum computing. Their functionality is particularly rich when different magnetic orders are competing in the same material. Metalloxenes REX2 (RE = Eu, Gd; X = Si, Ge), silicene or germanene — heavy counterparts of graphene — coupled with a layer of rare-earth metals, evolve from three-dimension (3D) antiferromagnets in multilayer structures to 2D ferromagnets in a few monolayers. This evolution, however, does not lead to fully saturated 2D ferromagnetism, pointing at a possibility of coexisting/competing magnetic states. Here, REX2 magnetism is explored with element-selective X-ray magnetic circular dichroism (XMCD). The measurements are carried out for GdSi2, EuSi2, GdGe2, and EuGe2 of different thicknesses down to 1 monolayer employing K absorption edges of Si and Ge as well as M and L edges of the rare-earths. They access the magnetic state in REX2 and determine the seat of magnetism, orbital, and spin contributions to the magnetic moment. High-field measurements probe remnants of the bulk antiferromagnetism in 2D REX2. The results provide a new platform for studies of complex magnetic structures in 2D materials.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Begunovich L. V., Kuklin A. V., Visotin M. A., Kuzubov A. A., Tomilin F. N., Tarasov A. S., Mikhalev Y. G., Avramov P. V.
Заглавие : Triple VTe2/graphene/VTe2 heterostructures as perspective magnetic tunnel junctions
Место публикации : Appl. Surf. Sci. - 2020. - Vol. 510. - Ст.145315. - ISSN 01694332 (ISSN), DOI 10.1016/j.apsusc.2020.145315
Примечания : Cited References: 67. - This work was supported by the government contract of the Ministry of Science and Higher Education of the Russian Federation to Siberian Federal University (Grant No. 16.1455.2017/PCh ) and Russian Foundation for Basic Research , Government of Krasnoyarsk Territory , Krasnoyarsk Regional Fund of Science to the research project: “Quantum chemical modeling of Bychkov-Rashba interfaces based on transition metal compounds and nanoscaled organic fragments”. P.V.A. and A.V.K. gratefully acknowledges the financial support of National Research Foundation of Republic of Korea for support under Grant No. NRF-2017R1A2B4004440 . A.V.K. also acknowledges the US Air Force Office of Scientific Research (contract FA-9550-18-1-0032) for support. The authors would like to thank Information Technology Center, Novosibirsk State University, Institute of Computational Modelling of SB RAS, Krasnoyarsk for providing the access to supercomputer facilities, and 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 13.05.2019 )
Аннотация: New perspective 1.4 nm thick spin-polarized triple heterostructures based on graphene sandwiched between two vanadium ditelluride monolayers (VTe2/graphene/VTe2) were studied using ab initio DFT technique. Both possible trigonal prismatic (H-VTe2) and octahedral (T-VTe2) VTe2 phases were considered to design and study graphene-based heterostructures. It was shown that the interaction with graphene changes the electronic structure of 2D T-VTe2 from metallic to half-metallic, making T phase perspective to be used for magnetic tunnel junctions. The electronic subsystem of graphene fragment is slightly hole doped. Calculated tunnel magnetoresistance ratio for the favorable heterostructure configuration estimated within the Julliere model is 220%, which opens a way to use VTe2/graphene/VTe2 as prospective magnetic tunnel junction in novel spintronic nanodevices based on tunnel magnetic resistance and spin transfer torque effects.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Tikhonova L. V., Korshunov M. M.
Заглавие : Effect of the additional Se layer on the electronic structure of iron-based superconductor FeSe/SrTiO3
Место публикации : J. Supercond. Novel Magn. - 2020. - Vol. 33, Is. 1. - P.171-176. - ISSN 15571939 (ISSN), DOI 10.1007/s10948-019-05253-y
Примечания : Cited References: 70. - This work was supported in part by “BASIS” Foundation for Development of Theoretical Physics and Mathematics.
Аннотация: We use density functional theory to study the structure and the band structure of the monolayer FeSe deposited on the SrTiO3 substrate with the additional layer of Se between them. The top of the SrTiO3 is formed by the double TiOx layer with and without oxygen vacancies. Several structures with different arrangements of the additional Se atoms above the double TiOx layer are considered. Equilibrium structures were found, and the band structures for them were obtained. Near the Γ = (0,0,0) point of the Brillouin zone, the hole Fermi surface pockets persist and, additionally, an electron pocket appears. Thus, neither the presence of the additional Se layer nor the oxygen vacancies in the double TiOx layer lead to the sinking of hole bands below the Fermi level near the Γ point. The necessity to include the strong electronic correlations into account is discussed.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Loiko V. A., Krakhalev M. N., Konkolovich A. V., Prishchepa O. O., Miskevich A. A., Zyryanov V. Ya.
Заглавие : Experimental results and theoretical model to describe angular dependence of light scattering by monolayer of nematic droplets
Коллективы : Conference on Electromagnetic and Light Scattering
Место публикации : J. Quant. Spectrosc. Radiat. Transf.: PERGAMON-ELSEVIER SCIENCE LTD, 2016. - Vol. 178: Electromagnetic and light scattering by nonspherical particles XV: Celebrating 150 years of Maxwell's electromagnetics. - P.263-268. - ISSN 0022-4073, DOI 10.1016/j.jqsrt.2015.10.024. - ISSN 1879-1352(eISSN)
Примечания : Cited References:25
Предметные рубрики: Dispersed liquid-crystals
Inhomogeneous boundary-conditions
Films
Transmittance
Radiation
Ключевые слова (''Своб.индексиров.''): polymer-dispersed liquid crystal film--liquid crystal droplet--director--configuration--light scattering--monolayer of droplets
Аннотация: Light scattering by a monolayer of bipolar nematic droplets encapsulated in polymer film is examined both experimentally and theoretically. A method for the simulation of the angular distribution of scattered light is based on the anomalous diffraction and interference approximations taking into account the director configuration within liquid crystal droplets and their bipolar axes orientation. The director configuration in nematic droplets is calculated using the relaxation method of the free energy minimization. The characteristics of the sample, including distribution of droplet sizes and shape anisometry, are measured in details. The experimental results and theoretical data agree closely with each other. (C) 2015 Elsevier Ltd. All rights reserved.
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