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Вид документа : Статья из журнала
Шифр издания :
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
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Draganyuk O. N.
Заглавие : The arising of ferromagnetism in Al-doped Mn2(Ga1−xAlx)C MAX phases
Колич.характеристики :5 с
Место публикации : J. Magn. Magn. Mater. - 2024. - Vol. 601. - Ст.172193. - ISSN 03048853 (ISSN), DOI 10.1016/j.jmmm.2024.172193. - ISSN 18734766 (eISSN)
Примечания : 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
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.
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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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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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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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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 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 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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10.

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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