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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Draganyuk O. N., Zhandun V. S., Zamkova N. G.
Заглавие : Effect of the Local Environment on the Magnetic Properties of Mn3Si: Hybrid Ab Initio and Model Study
Место публикации : Phys. Status Solidi B. - 2019. - Vol. 256, Is. 12. - Ст.1900228. - ISSN 03701972 (ISSN), DOI 10.1002/pssb.201900228
Примечания : Cited References: 34. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research Project No. 18‐42‐243019: “First‐principles studies of the polarization, magnetic, electronic, and magnetoelectric properties of functional compounds with a spinel structure containing 3d and 4f ions.”
Аннотация: The effect of the local environment on the formation of magnetic moments on Mn atoms in manganese silicide Mn3Si is studied by the combination of ab initio calculations and the model analysis. The suggested approach is related to the self-consistent mapping of the results of ab initio calculations to a multiorbital model. The model analysis allows to reveal the role played by the local environment of the transition metal atoms on the magnetic moments formation. It is found that the formation of the magnetic moment is controlled rather by hopping parameters between Mn atoms, not by the number of Mn–Si nearest neighbors. Particularly, the formation of magnetic moment on MnI atom is mainly controlled by the hopping parameter between nearest Mn atoms, while the magnetic moment on MnII atom is primarily determined by the hoppings between next-nearest Mn atoms. The obtained phase diagrams of the magnetic state show the presence of a sharp boundary with respect to the hopping between Mn atoms. This opens the opportunity to turn on or turn off the magnetic state by the external impacts. The ab initio calculations of Mn3Si well agree with the results of model consideration and confirm the model conclusions.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Draganyuk O. N., Zhandun V. S., Zamkova N. G.
Заглавие : Half-metallicity in Fe2MnSi and Mn2FeSi heusler compounds: A comparative ab initio study
Место публикации : Mater. Chem. Phys. - 2021. - Vol. 271. - Ст.124897. - ISSN 02540584 (ISSN), DOI 10.1016/j.matchemphys.2021.124897
Примечания : Cited References: 33. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research projects No19-42-240016: «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)
Аннотация: First-principles calculations of the structural, electronic, and magnetic properties of full-Heusler compounds Fe2MnSi and Mn2FeSi in regular L21 and inverse XA structures have been performed using density functional theory (DFT) within generalized gradient approximation (GGA) and SCAN functionals. All compounds indicate half-metallic properties with the minority spin bandgap. The causes for the appearance of half-metallic bandgap and the difference in the electronic and magnetic properties of Heusler compounds were studied and analyzed in terms of the local environment. It is shown, that the half-metallic bandgap determines by the behavior of the t2g-electrons of A- and C-sites atoms. The behavior of the compounds under pressure was also considered. The high sensitivity of the magnetic moments on atoms A, C and the bandgap to pressure is discussed. The transition from regular to inverse structure is predicted at the negative pressure.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Draganyuk O. N., Zhandun V. S.
Заглавие : Magnetic, electronic, optical and elastic properties of magnetic (MnxFe1-x)2 (GayAl1-y)C MAX phases
Коллективы : International workshop on functional MAX-materials, Kirensky Institute of Physics, Siberian Federal Univercity
Место публикации : International workshop on the properties of functional MAX-materials (2nd FunMax): book of abstracts/ org. com. M. Farle [et al.]. - 2021. - P.19
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Draganyuk O. N., Shinkorenko A. S., Wiedwald U., Ovchinnikov S. G., Farle M.
Заглавие : The effect of composition and pressure on phase stability and properties of magnetic M2AX (M = Mn, Fe; A=Al, Ga, Si, Ge; X=C, N) phases
Коллективы : International workshop on functional MAX-materials, Kirensky Institute of Physics, Siberian Federal Univercity
Место публикации : International workshop on the properties of functional MAX-materials (2nd FunMax): book of abstracts/ org. com. M. Farle [et al.]. - 2021. - P.24
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Draganyuk O. N., Shinkorenko A. S., Wiedwald, Ulf, Ovchinnikov S. G., Farle M.
Заглавие : The effect of the composition and pressure on the phase stability and electronic, magnetic, and elastic properties of M2AX (M = Mn, Fe; A = Al, Ga, Si, Ge; X = C, N) phases
Коллективы : Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR); Government of Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science [20-42-240004]; Government of the Russian Federation [075-152019-1886]; Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)German Research Foundation (DFG) [405553726 -TRR 270]
Место публикации : Phys. Chem. Chem. Phys. - 2021. - Vol. 23, Is. 46. - P.26376-26384. - ISSN 1463-9076, DOI 10.1039/d1cp03427h. - ISSN 1463-9084(eISSN)
Примечания : Cited References: 40. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project no. 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'' and by the Government of the Russian Federation (agreement no. 075-152019-1886). 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).U.W.and M. F. also thank the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) -Project-ID 405553726 -TRR 270 for funding
Предметные рубрики: MAX PHASE
Аннотация: The magnetic properties of M2AX (M = Mn, Fe; A = Al, Ga, Si, Ge; X = C, N) phases were studied within DFT-GGA. The magnetic electronic ground state is determined. The investigation of the phase stability of M2AX phases is performed by comparing the total energy of MAX phases to that of the set of competitive phases for calculation of the phase formation enthalpy. As the result of such an approach, we have found one stable compound (Mn2GaC), and seven metastable ones. It is shown that several metastable MAX phases (Mn2AlC, Fe2GaC, Mn2GeC, and Mn2GeN) become stable at a small applied pressure (1.5–7 GPa). The mechanical, electronic and elastic properties of metastable MAX phases are studied.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zhandun V. S., Draganyuk O. N.
Заглавие : Electronic and magnetic properties of novel iron oxides Fe4O5 and Fe5O6 at high pressures
Коллективы : "Functional materials", International conference, Крымский федеральный университет имени В.И. Вернадского
Место публикации : Ovchinnikov S. G. International conference "Functional materials": book of abstracts/ ed. V. N. Berzhansky ; org. com. S. G. Ovchinnikov [et al.]. - Simferopol, 2021. - P.43
Примечания : This research is funded by the Russian Foundation for Basic Research (project no. 21-52-12033)
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Draganyuk O. N.
Заглавие : The spin-state transition in ACo2O4 spinels (A = Be, Mg, Ca, Cd, Zn)
Место публикации : J. Magn. Magn. Mater. - 2022. - Vol. 552. - Ст.169206. - ISSN 03048853 (ISSN), DOI 10.1016/j.jmmm.2022.169206
Примечания : 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)
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.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Draganyuk O. N., Zamkova N. G., Zhandun V. S.
Заглавие : Effect of substitution of Mn and Ga atoms by Fe atom in the Mn2GaC MAX phase
Место публикации : J. Magn. Magn. Mater. - 2022. - Vol. 563. - Ст.169860. - ISSN 03048853 (ISSN), DOI 10.1016/j.jmmm.2022.169860
Примечания : Cited References: 40. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project № 20-42-240004: “The effect of the composition, pressure, and dimension on the magnetic, electronic, optical, and elastic properties of the magnetic M n+1 AX n (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 ). The ternary phase diagrams for the calculation of formation enthalpies were taken from Materials Project ( https://materialsproject.org ) and OQMD ( https://oqmd.org/ ) databases
Аннотация: The magnetic properties of ordered and disordered MAX-phase Mn2-xFe2xGaC and Mn2Ga1-xFexC (x = 12.5, 25, and 50 at.%) have been studied within DFT-GGA. The investigation of phase stability of M2AX phases is performed by comparing the total energy of MAX phases to that of the set of competitive phases for calculation of the phase formation enthalpy. At the small concentration of Fe atoms (x = 12.5 %) compound remains stable. We have found that introducing Fe atom at A-site leads to the forming of ferromagnetic phase with large magnetic moments on magnetic atoms and magnetization. Through detailed group-theoretical analysis we have obtained that only ferromagnetic ordering is possible when Fe atom ordering over Ga sites. The study of exchange constants shows that the out-of-plane Fe-Mn exchange gives the main contribution in appearance of ferromagnetic phase. The temperature dependences of magnetization reveal the increase of Curie temperature in Mn2GaC with Fe atom incorporated into Ga-site.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Draganyuk O. N., Zamkova N. G., Zhandun V. S.
Заглавие : The formation of ferromagnetic order in the fE-doped max phase Mn2GaC
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. O: MAX materials. - Ст.O.O2. - P.480-481. - ISBN 978-5-94469-051-7
Примечания : Cited References: 3. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project № 20-42-240004
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zhandun V. S., Draganyuk O. N., Zamkova N. G.
Заглавие : Doping-induced changes in the electronic and magnetic properties of Mn- and Cr-based MAX phases
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.17
Примечания : Cited References: 2. - РНФ № 23-22-10020
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