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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Begunovich L. V., Korshunov M. A., Ovchinnikov S. G.
Заглавие : Magnetism in Fe3Se4 under the isotropic compression
Коллективы : Российская академия наук, Физико-технический институт им. Е.К. Завойского ФИЦ Казанского научного центра РАН, Казанский (Приволжский) федеральный университет, Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium
Место публикации : VIII Euro-Asian symposium "Trends in magnetism" (EASTMAG-2022): Book of abstracts/ program com. S. G. Ovchinnikov [et al.]. - 2022. - Vol. 2, Sect. J: Soft and hard magnetic materials. - Ст.J.P2. - P.208. - ISBN 978-5-94469-051-7
Примечания : Cited References: 3. - This work is supported by the Russian Science Foundation (Project 18-12-00022-П). L.V.B. would like to thank Information Technology Center, Novosibirsk State University, for providing the access to supercomputer facilities
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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) : 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 сборника (однотомник)
Шифр издания :
Автор(ы) : Korshunov M. M., Shestakov V. A., Begunovich L. V., Togushova Yu. N.
Заглавие : Superconductivity, magnetic interactions, and disorder in iron-based materials
Коллективы : Российская академия наук, Физико-технический институт им. Е.К. Завойского ФИЦ Казанского научного центра РАН, Казанский (Приволжский) федеральный университет, Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium
Место публикации : VIII Euro-Asian symposium "Trends in magnetism" (EASTMAG-2022): Book of abstracts/ program com. S. G. Ovchinnikov [et al.]. - 2022. - Vol. 2, Sect. I: Magnetism and superconductivity. - Ст.I.I5. - P.134. - ISBN 978-5-94469-051-7
Примечания : Cited References: 15
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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) : 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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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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