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Electronic structure and magnetic properties of iron silicides / S. G. Ovchinnikov, V. S. Zhandun, N. G. Zamkova [et al.] // The Fifth Asian School-Conference on Physics and Technology of Nanostructured Materials : Proceedings. - VLadivostok : Dalnauka Publishing, 2020. - Ст. PS.03.04i. - P. 26 . - ISBN 978-5-8044-1698-1

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Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Maximova, O. A.; Максимова, Ольга Александровна; Lyashchenko, S. A.; Лященко, Сергей Александрович; Vysotin, M. A.; Высотин, Максим Александрович; Sandalov, I. S.; Сандалов, Игорь Семёнович; Asian School-Conference on Physics and Technology of Nanostructured Materials(5 ; 2020 ; 30 Jul - 3 Aug ; Vladivostok); Азиатская школа-конференция по физике и технологии наноструктурированных материалов(5 ; 2013 ; 30 июля - 3 авг. ; Владивосток)
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Inducing magnetism in non-magnetic α-FeSi2 by distortions and/or intercalations / V. Zhandun [et al.] // Phys. Chem. Chem. Phys. - 2019. - Vol. 21, Is. 25. - P. 13835-13846, DOI 10.1039/c9cp02361e. - Cited References: 27. - The reported study was funded by the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research projects No 17-42-240212: "Quantum-mechanical simulation of the physical properties of correlated electron materials to improve their functional characteristics" and 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". . - ISSN 1463-9076. - ISSN 1463-9084

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
TOTAL-ENERGY CALCULATIONS
WAVE
FeSi2
Аннотация: By means of hybrid ab initio + model approach we show that the lattice distortions in non-magnetic α-FeSi2 can induce a magnetic state. However, we find that the distortions required for the appearance of magnetism in non-magnetic α-FeSi2 are too large to be achieved by experimental fabrication of thin films. For this reason we suggest a novel way to introduce magnetism in α-FeSi2 using “chemical pressure” that is, intercalating the α-FeSi2 films by light elements. Theoretical study of the distortions resulting from intercalation reveals that the most efficient intercalants for formation of magnetism and a high spin polarization are lithium, phosphorus and oxygen. Investigation of the dependency of the magnetic moments and spin polarisation on the intercalation atoms concentration shows that the spin polarization remains high even at small concentrations of intercalated atoms, which is extremely important for modern silicate technology.

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Держатели документа:
Russian Acad Sci, Krasnoyarsk Sci Ctr, Fed Res Ctr, Kirensky Inst Phys,Siberian Branch, Krasnoyarsk 660036, Russia.
Kungliga Tekn Hogskolan, SE-10044 Stockholm, Sweden.

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Korzhavyi, Pavel; Sandalov, I. S.; Сандалов, Игорь Семёнович; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science [17-42-240212, 18-42-243019]
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    Proximity of Ferromagnetic Nickel to Paramagnetic Instability / N. G. Zamkova [et al.] // JETP Letters. - 2019. - Vol. 109, Is. 4. - P. 276-279, DOI 10.1134/S0021364019040131. - Cited References: 21. - This work was supported by the Russian Foundation for Basic Research (project no. 16-02-00273). . - ISSN 0021-3640. - ISSN 1090-6487
Рубрики:
TOTAL-ENERGY CALCULATIONS
   WAVE
Аннотация: The phase diagram of Ni in the space of the parameters has been studied within the Kanamori model with the parameters determined from comparison with ab initio calculations for ferromagnetic Ni. The proximity of Ni to the boundary of the transition to a paramagnetic state has been found.

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Публикация на русском языке Близость ферромагнитного никеля к парамагнитной неустойчивости [Текст] / Н. Г. Замкова [и др.] // Письма в ЖЭТФ. - 2019. - Т. 109 Вып. 4. - С. 265-268

Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Fed Res Ctr KSC, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Zamkova, N. G.; Замкова, Наталья Геннадьевна; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Sandalov, I. S.; Сандалов, Игорь Семёнович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Foundation for Basic Research [16-02-00273]
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Близость ферромагнитного никеля к парамагнитной неустойчивости / Н. Г. Замкова [и др.] // Письма в ЖЭТФ. - 2019. - Т. 109, Вып. 4. - С. 265-268, DOI 10.1134/S0370274X19040131. - Библиогр.: 21. - Работа выполнена при финансовой поддержке гранта Российского Фонда Фундаментальных Исследований # 16-02-00273. . - ISSN 0370-274X
Аннотация: В рамках многозонной модели Канамори, параметры которой найдены из сопоставления с результатами первопринципных расчетов для ферромагнитного Ni, исследована фазовая диаграмма Ni в пространстве параметров и обнаружена близость Ni к границе перехода в парамагнитное состояние.

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Переводная версия Proximity of Ferromagnetic Nickel to Paramagnetic Instability [Текст] / N. G. Zamkova [et al.] // JETP Letters. - 2019. - Vol. 109 Is. 4.- P.276-279

Держатели документа:
Институт физики им. Л. В. Киренского, Федеральное государственное бюджетное научное учреждение "Федеральный исследовательский центр "Красноярский научный центр" Сибирского отделения РАН, 660036 Красноярск, Россия

Доп.точки доступа:
Замкова, Наталья Геннадьевна; Zamkova, N. G.; Гавричков, Владимир Александрович; Gavrichkov, V. A.; Сандалов, Игорь Семёнович; Sandalov, I. S.; Овчинников, Сергей Геннадьевич; Ovchinnikov, S. G.
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Lattice distortions and/or intercalation as ways to induce magnetism in a-FeSi2: a theoretical study / V. S. Zhandun [et al.] // ArXiv. - 2018. - Ст. 1805.06189. - Cited References: 20. - This work was supported by the Russian Fund for Basic Research, Government of Krasnoyarsk Territory and Krasnoyarsk Region Science and Technology Support Fund to the research Projects No 17-42-240212 and No 18-42-243019.
Аннотация: The possibilities to induce magnetism in the non-magnetic bulk α-FeSi2 by means of lattice distortions or intercalation with metal or non-metal ions of light elements is investigated theoretically by combined ab initio and model methods. We find that the distortions indeed can induce the formation of magnetic moment on iron atoms in certain local environments; however, the required strength of the distortions often is too large to be achieved in experiments. For this reason we suggest using "chemical pressure" that is, intercalating the α-FeSi2 films by light elements. We find that some of such variants have promising characteristic.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center "Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences”, 660036 Krasnoyarsk, Russia
Kungliga Tekniska Hogskolan, SE-100 44 Stockholm, Sweden

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Korzhavyi, P.; Sandalov, I. S.; Сандалов, Игорь Семёнович
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    Self-consistent mapping of the ab initio calculations to the multi-orbital p-d-model: magnetism in a-fesi2 films as effect of local environment / V. S. Zhandun [и др.] // Письма в Журн. эксперим. и теор. физ. - 2017. - Т. 106, Вып. 9. - С. 567-568, DOI 10.7868/S0370274X17210068. - Библиогр.: 1. - Full text of the paper is published in JETP Letters journal. DOI: 10.1134/S0021364017210044 . - ISSN 0370-274X
   Перевод заглавия: Самосогласованное отображение первопринципных расчетов на многорбитальную p-d модель: Магнетизм в пленках α-FeSi2 как эффект локального окружения
Аннотация: To accurately translate the results obtained within density functional theory (DFT) to the language of many-body theory we suggest and test the following approach: the parameters of the formulated model are to be found from the requirement that the model self-consistent electron density and density of electron states are as close as possible to the ones found from the DFT-based calculations. The investigation of the phase diagram of the model allows us to find the critical regions in magnetic properties. Then the behaviour of the real system in these regions is checked by the ab initio calculations. As an example we studied the physics of magnetic moment (MM) formation due to substitutions of Si by Fe-atoms or vice versa in the otherwise non-magnetic alloy α-FeSi2. We find that the MM formation is essentially controlled by the interaction of Fe atoms with its next nearest atoms (NNN) and by their particular arrangement. The latter may result in different magnetic states at the same concentrations of constituents. Moreover, one of arrangements produces the counter-intuitive result: a ferromagnetism arises due to an increase of Si concentration in Fe1-xSi2+x ordered alloy. The existing phenomenological models associate the destruction of magnetic moment only with the number of Fe-Si nearest neighbors. The presented results show that the crucial role in MM formation is played by the particular local NNN environment of the metal atom in the transition metal-metalloid alloy.

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"Переводная" (полная) версия Self-consistent mapping of the ab initio calculations to the multi-orbital p-d-model: Magnetism in α-FeSi2 films as effect of local environment [Текст] / V. Zhandun [et al.] // JETP Letters. - 2017. - Vol. 106 Is. 9.- P.582-586

Держатели документа:
Kirensky Institute of Physics, Federal Research Center "Krasnoyarsk Science Centre, ?Siberian Branch of the Russian Academy of Sciences", 660036 Krasnoyarsk, Russia
Reshetnev Siberian State Aerospace University

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Sandalov, I. S.; Сандалов, Игорь Семёнович
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    International workshop on actual problems of condensed matter physics : Program. Book of abstracts / Fed. Res. Center KSC SB RAS, Kirensky Inst. of phys., Sib. Fed. Univ. ; предс. прогр. ком. S. G. Ovchinnikov. - Krasnoyarsk : [s. n.], 2017. - 30 p.
    Содержание:
Bondarev, I. A. Magnetic and transport properties of the epitaxial Fe3Si film on a Si substrate / I. A. Bondarev. - P .25
Yakovlev, I. A. The magnetic anisotropy of the Fe and Fe(1-x)Si(x) thin films depend on / I. A. Yakovlev [и др.]. - P .12
Другие авторы: Belyaev B. A., Rautskii M. V., Tarasov, I. A., Varnakov S. N, Ovchinnikov, S. G.
Popkov, S. I. Inverted opals as the Josephson networks of weak links : Invited / S. I. Popkov [и др.]. - P .24
Другие авторы: Gokhfeld D. M., Bykov A., Mistonov A., Shabanov A., Terentiev K.
Nikolaev, S. Electronic structure and Fermi surface within the cluster perturbation theory in X-operators representation : Invited / S. Nikolaev, V. I. Kuz'min, S. G. Ovchinnikov. - P .27
Fedorov, A. S. DFT investigation of electronic and optical magnetic properties of one dimensional transition metal halide structuresTmHaI3 : Invited / A. S. Fedorov [и др.]. - P .20
Другие авторы: Kuzubov A. A., Kovaleva E. A., Popova M. I., Kholtobina A. S., Mikhaleva N. S., Visotin M. A.
Ovchinnikov, S. G. Effect of interatomic exchange interaction on spin crossover and Mott-Hubbard transition under high pressure and the physical properties of the low Earth’s mantle : Invited / S. G. Ovchinnikov [и др.]. - P .26
Другие авторы: Orlov Yu. S., Nikolaev S., Nesterov A., Ovchinnikova T.
Tarasov, I. A. Extremely high magnetic-field sensitivity of charge transport in the Mn/SiO2/p-Si hybrid structure / I. A. Tarasov [и др.]. - P .21
Другие авторы: Smolyakov D. A., Rautskii M. V., Lukyanenko A. V., Yakovlev I. A., Ovchinnikov S. G., Volkov N. V.
Volkov, N. V. Marnetic-field sensitivity of charge transport in silicon-based hybrid structures : Invited / N. V. Volkov [et al.]. - P .10
Другие авторы: Tarasov A. S., Rautskii M. V., Lukyanenko A. V., Varnakov S. N., Bondarev I. A., Ovchinnikov S. G.
Lukyanenko, A. V. Fabrication of multi-terminal planar devices based on epitaxial Fe1-xSix films grown on Si(111) / A. V. Lukyanenko, A. S. Tarasov, I. A. Tarasov [et al.] ; A. V. Luyanenko [и др.]. - P .28
Другие авторы: Tarasov A. S., Tarasov I. A., Bondarev I. A., Smolyarova T. E., Yakovlev I. A., Volochaev M. N., Varnakov S. N., Ovchinnikov S. G., Volkov N. V.
Rautskii, M. V. Magnetic field-driven lateral photovoltaic effect in the Fe/SiO2/p-Si hibrid structure with the Scottky barrier / M. V. Rautskii [и др.]. - P .29
Другие авторы: Tarasov A. S., Varnakov S. N., Bondarev I. A., Volochaev M. N., Lukyanenko A. V., Volkov N. V.
Moryachkov, R. Small angle X-ray scattering and atomic structure of aptamer biomolecules / R. Moryachkov [и др.]. - P .14-15
Другие авторы: Tomilin F. N., Shchugoreva I., Spiridonova V., Peters G., Zabluda V.
Tarasov, I. A. Iron silicides and pure iron epitaxial and highly-textured nanostructures on silicon: growth and their physical properties : Invited / I. A. Tarasov [и др.]. - P .23
Другие авторы: Visotin M. A., Solovyov L. A., Rautskii M. V., Zhandun, V. S., Nemtsev I. V., Yakovlev I. A., Varnakov S. N, Ovchinnikov, S. G.
Sokolov, A. E. Magnetic nanoparticles and DNA-aptamers conjugates for diagnostics and therapy of cancer : Invited / A. E. Sokolov [и др.]. - P .13
Другие авторы: Zamay S., Zamay T., Svetlichnyi V., Velikanov D.
Sandalov, I. S. The microscopic origin of ferromagnetism in Fe silicides : Invited / I. S. Sandalov [и др.]. - P .16
Другие авторы: Zamkova N. G., Zhandun V. S., Ovchinnikov, S. G.

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Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Ovchinnikov, S. G. \предс. прогр. ком.\; Овчинников, Сергей Геннадьевич; Lukyanenko, A. V.; Varnakov, S. N.; Bondarev, I. A.; Ovchinnikov, S. G.; Tarasov, I. A.; Svetlichnyi, V.; Velikanov, D. A.; Spiridonova, V.; Peters, G.; Zabluda, V. N.; Popova, M. I.; Kholtobina, A. S.; Mikhaleva, N. S.; Visotin, M. A.; Yakovlev, I. A.; Volkov, N. V.; Rautskii, M. V.; Zhandun, V. S.; Nemtsev, I. V.; Varnakov, S. N; Mistonov, A.; Shabanov, A. V.; Terentiev, K. Yu.; Nesterov, A.; Ovchinnikova, T.; Smolyarova, T. E.; Volochaev, M. N.; Federal Research Center KSC SB RAS; Kirensky Institute of Physics; Siberian Federal Univercity; International Workshop on Actual Problems of Condensed Matter Physics (27 Mar. - 1 Apr. 2017 ; Krasnoyarsk / Cheremushki)
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    Effect of local environment on moment formation in iron silicides / N. G. Zamkova [et al.] // J. Alloys Compd. - 2017. - Vol. 695. - P. 1213-1222, DOI 10.1016/j.jallcom.2016.10.248. - Cited References: 40. - This work was supported by the Grants of Russian Foundation for Basic Research № 14-02-00186, № 17-02-00161 and by the Grants of Russian Foundation for Basic Research and Government of Krasnoyarsk Territory № 16-42-243035, 16-42-242036. The authors would like to thank AS Shinkorenko for the technical support. . - ISSN 0925-8388
   Перевод заглавия: Влияние локального окружения на формирование магнитного момента в силицидах железа
Кл.слова (ненормированные):
Ab initio calculations -- Iron silicides -- Magnetic properties -- Multiorbital model -- Spin-crossover
Аннотация: he effect of local environment on the formation of magnetic moments on Fe atoms in iron silicides is studied by combination of ab initio and model calculations. The suggested model includes all Fe d- and Si p-orbitals, intra-atomic Coulomb interactions, inter-atomic Fe-Fe exchange and hopping of electrons to nearest and next nearest neighboring atoms. The parameters of the model are found from the requirement that self-consistent moments on atoms and density of states found from ab initio and model calculations within the Hartree-Fock approximation are close to each other as much as possible. Contrary to the commonly accepted statement that in the ordered Fe3Si and FexSi1−x alloys an increase of the Si concentration within nearest environment of Fe atoms results in a decrease of Fe magnetic moment we find that a crucial role in the formation of magnetic moments is played by the second coordination sphere of Fe atoms. Particularly, the Fe atoms have higher magnetic moments in amorphous films compared to the epitaxial ones due to decreasing the number of iron-atoms in the next nearest environment. Both our model and ab initio calculations confirm existence of known spin crossover with pressure and predict second crossover at higher pressure.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50, Krasnoyarsk, Russian Federation
National Research Nuclear University MEPhI, Kashurskoe sh. 31, Moscow, Russian Federation

Доп.точки доступа:
Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Sandalov, I. S.; Сандалов, Игорь Семёнович
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The microscopic origin of ferromagnetism in Fe silicides : Invited / I. S. Sandalov [et al.] // Int. workshop on actual probl. of cond. matt. phys. : Program. Book of abstracts / Fed. Res. Center KSC SB RAS, Kirensky Inst. of phys., Sib. Fed. Univ. - Krasnoyarsk, 2017. - P. 16

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Доп.точки доступа:
Ovchinnikov, S. G. \предс. прогр. ком.\; Овчинников, Сергей Геннадьевич; Sandalov, I. S.; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Ovchinnikov, S. G.; Federal Research Center KSC SB RAS; Kirensky Institute of Physics; Siberian Federal Univercity; International Workshop on Actual Problems of Condensed Matter Physics(27 Mar. - 1 Apr. 2017 ; Krasnoyarsk / Cheremushki)
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10.

Self-consistent mapping: Effect of local environment on formation of magnetic moment in α-FeSi2 / V. S. Zhandun [et al.] // Phys. Rev. B. - 2017. - Vol. 95, Is. 5. - Ст. 054429, DOI 10.1103/PhysRevB.95.054429. - Cited References: 47. - This work was supported by the Russian Fund for Basic Research, Government of Krasnoyarsk Territory and Krasnoyarsk Region Science and Technology Support Fund to the research Project No. 16-42-242036, No. 16-42-243035, and No. 17-42-240212, and by President of Russia programm for support of the leading scientific schools, Grant NSh-7559.2016.2. The authors would like to thank A. S. Shinkorenko for the technical support. . - ISSN 1098-0121
Аннотация: The Hohenberg-Kohn theorem establishes a basis for mapping the exact energy functional to a model one provided that their charge densities coincide. We suggest to use a mapping in a similar spirit, but here the parameters of the formulated multiorbital model should minimize the difference between the self-consistent charge and spin densities. The analysis of the model allows for detailed understanding of the role played by different parameters of the model in the physics of interest. After finding the areas of interest in the phase diagram of the model, we return to the ab initio calculations and check if the effects discovered are confirmed or not. Because of the last controlling step, we call this approach hybrid self-consistent mapping approach (HSCMA). As an example of the approach we present a study of the effect of silicon atoms substitution by the iron atoms and vice versa on the magnetic properties in the iron silicide α−FeSi2. We find that while the stoichiometric α−FeSi2 is nonmagnetic, the substitutions generate different magnetic structures depending on the type of local environment of the substitutional Fe atoms. Besides, contrary to the commonly accepted statement that the destruction of the magnetic moment is controlled only by the number of Fe-Si nearest neighbors, we find that actually it is controlled by the Fe-Fe next-nearest-neighbor hopping parameter. This finding led us to the counterintuitive conclusion: an increase of Si concentration in Fe1−xSi2+x ordered alloys may lead to ferromagnetism. The calculation within GGA-to-DFT confirms this conclusion.

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Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Sandalov, I. S.; Сандалов, Игорь Семёнович
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