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Draganyuk, O. N.
Effect of substitution of Mn and Ga atoms by Fe atom in the Mn2GaC MAX phase / O. N. Draganyuk, N. G. Zamkova, V. S. Zhandun // J. Magn. Magn. Mater. - 2022. - Vol. 563. - Ст. 169860, DOI 10.1016/j.jmmm.2022.169860. - 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 . - ISSN 0304-8853
Кл.слова (ненормированные):
MAX phases -- First-principle calculations -- Doping -- Magnetic properties -- Ferromagnetism -- Monte-Carlo simulations
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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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal Univercity, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Драганюк, Оксана Николаевна
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Draganyuk, O. N.
Effect of the Local Environment on the Magnetic Properties of Mn3Si: Hybrid Ab Initio and Model Study / O. N. Draganyuk, V. S. Zhandun, N. G. Zamkova // Phys. Status Solidi B. - 2019. - Vol. 256, Is. 12. - Ст. 1900228, DOI 10.1002/pssb.201900228. - 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.” . - ISSN 0370-1972
Кл.слова (ненормированные):
ab initio calculations -- magnetic properties -- magnetic-instability boundaries -- manganese silicides -- mapping -- multiorbital model
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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Держатели документа:
Kirensky Institute of Physics, Federal Research Center Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation
Reshetnev Siberian State University of Science and Technology, Krasnoyarsk, 660037, Russian Federation

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Драганюк, Оксана Николаевна
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Draganyuk, O. N.
Half-metallicity in Fe2MnSi and Mn2FeSi heusler compounds: A comparative ab initio study / O. N. Draganyuk, V. S. Zhandun, N. G. Zamkova // Mater. Chem. Phys. - 2021. - Vol. 271. - Ст. 124897, DOI 10.1016/j.matchemphys.2021.124897. - 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) . - ISSN 0254-0584
Кл.слова (ненормированные):
ab initio calculations -- Heusler alloys -- Magnetic properties -- Half-metal -- Pressure dependence
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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Держатели документа:
Kirensky Institute of Physics - Federal Research Center “Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Драганюк, Оксана Николаевна
}
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Draganyuk, O. N.
The formation of ferromagnetic order in the fE-doped max phase Mn2GaC / O. N. Draganyuk, N. G. Zamkova, V. S. Zhandun // 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. - 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 . - ISBN 978-5-94469-051-7

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russia
Siberian Federal University, Krasnoyarsk, Russia

Доп.точки доступа:
Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Драганюк, Оксана Николаевна; 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"(8 ; 2022 ; Aug. ; 22-26 ; Kazan); "Trends in MAGnetism", Euro-Asian Symposium(8 ; 2022 ; Aug. ; 22-26 ; Kazan)
}
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    Effect of electron correlations on the Fe3Si and α- FeSi2 band structure and optical properties / I. Sandalov [et al.] // Phys. Rev. B. - 2015. - Vol. 92, Is. 20. - Ст. 205129, DOI 10.1103/PhysRevB.92.205129. - Cited References:69. - The theoretical part of this work was supported by Russian Fund of Basic Research, Grant No. 14002-00186 and the President of Russia Grants No. 2886.2014.2 and No. 924.2014.2 for support of Leading Scientific School. The calculations were performed with the computer resources of NRC "Kurchatov Institute" (ui2.computing.kiae.ru). The experimental work was supported by Russian Fund of Basic Research, Grant No. 13-02-01265. I.S. thanks A. Ruban for useful discussion. . - ISSN 1098-0121. - ISSN 1550-235X
   Перевод заглавия: Влияние электронных корреляций на зонную структуру и оптические свойства Fe3Si и alpha-FeSi2

РУБ Physics, Condensed Matter
Рубрики:
DENSITY-FUNCTIONAL THEORY
   TOTAL-ENERGY CALCULATIONS
   AUGMENTED-WAVE METHOD
   BASIS-SET
   METALS
   ABSORPTION
   EMISSION
   SURFACES
   ALLOYS
   LAYERS
Аннотация: We use the Vienna ab initio simulation package (vasp) for evaluation of the quasiparticle spectra and their spectral weights within Hedin's GW approximation (GWA) for Fe3Si and α-FeSi2 within the non-self-consistent one-shot approximation G0W0 and self-consistent scGWA with the vertex corrections in the particle-hole channel, taken in the form of two-point kernel. As input for G0W0, the band structure and wave functions evaluated within the generalized gradient corrected local-density approximation to density functional theory (GGA) have been used. The spectral weights of quasiparticles in these compounds deviate from unity everywhere and show nonmonotonic behavior in those parts of bands where the delocalized states contribute to their formation. The G0W0 and scGWA spectral weights are the same within 2%–5%. The scGWA shows a general tendency to return G0W0 bands to their GGA positions for the delocalized states, while in the flat bands it flattens even more. Variable angle spectroscopic ellipsometry measurements at T=296 K on grown single-crystalline ∼50-nm-thick films of Fe3Si on n-Si(111) wafer have been performed in the interval of energies ω∼(1.3–5) eV. The comparison of G0W0 and scGW theory with experimental real and imaginary parts of permittivity, refractive index, extinction and absorption coefficients, reflectivity, and electron energy loss function shows that both G0W0 and scGW qualitatively describe experiment correctly, the position of the low-energy peaks is described better by the scGW theory, however, its detailed structure is not observed in the experimental curves. We suggest that the angle-resolved photoemission spectroscopy experiments, which can reveal the fine details of the quasiparticle band structure and spectral weights, could help to understand (i) if the scGWA with this type of vertex correction is sufficiently good for description of these iron silicides and, possibly, (ii) why some features of calculated permittivity are not seen in optical experiments.

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Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Inst Engn Phys & Radioelect, Krasnoyarsk 660041, Russia.
Siberian Aerosp Univ, Inst Space Investigat & High Technol, Krasnoyarsk 660037, Russia.
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Sandalov, I. S.; Сандалов, Игорь Семёнович; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Tarasov, I. A.; Тарасов, Иван Анатольевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Solovyov, L. A.; Соловьев, Леонид Александрович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Fund of Basic Research [14002-00186, 13-02-01265]; President of Russia Grants [2886.2014.2, 924.2014.2]
}
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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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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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Examination of structure, optical and magnetic properties of epitaxial Fe1–xSix/Si(111) alloy films / I. A. Tarasov [et al.] // VI Euro-Asian Symposium "Trends in MAGnetism" (EASTMAG-2016) : abstracts / ed.: O. A. Maksimova, R. D. Ivantsov. - Krasnoyarsk : KIP RAS SB, 2016. - Ст. O10.20. - P. 464. - References: 1. - The work was supported by State contract No. 02.G25.31.0043, State task No.16.663.2014К, the Complex program of SB RAS № II.2P, project 0358-2015-0007 . - ISBN 978-5-904603-06-9
Кл.слова (ненормированные):
epitaxy -- iron silicides -- optical and magnetic properties -- structure, defects

Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Volochaev, M. N.; Волочаев, Михаил Николаевич; Kuzubov, A. A.; Кузубов, Александр Александрович; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Kosyrev, N. N.; Косырев, Николай Николаевич; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Shemukhin, A. A.; Чемухин А. А.; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Euro-Asian Symposium "Trends in MAGnetism"(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); "Trends in MAGnetism", Euro-Asian Symposium(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН

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Ferroelectric and structural instability in double perovskites Me1+Bi3+Me3+Nb5+O6 (Me1+ = Na, K, Rb; Me3+ = Sc, Ga, In, Lu) / V. I. Zinenko [et al.] // J. Exp. Theor. Phys. - 2012. - Vol. 114, Is. 6. - P. 955-962, DOI 10.1134/S1063776112040188. - Cited References: 7. - This work was supported by the Russian Foundation for Basic Research (project no. 09-02-00067) and by the program for the support of leading scientific schools (project no. NSh-4645.2010.2). . - ISSN 1063-7761

РУБ Physics, Multidisciplinary

Аннотация: Within the Gordon-Kim generalized model with regard to the polarizabilities of ions, the lattice constants, the high-frequency permittivity, the Born dynamic charges, and the vibration constants of the crystal lattice are calculated for cation-ordered double perovskites Me1+Bi3+Me3+Nb5+O6. The vibration spectra of all the compounds exhibit two types of instabilities: instability associated with the rotation of the oxygen octahedron and ferroelectric instability. Various combinations of distortions with respect to the rotation mode yield five energetically most favorable distorted phases. The symmetry and the energy characteristics of these phases are discussed. In four of the five phases, the distortions associated with the oxygen octahedron rotation lead to polar phases, thus allowing one to speak of improper ferroelectricity in these compounds. One phase turns out to be nonpolar; however, it contains unstable polar modes such that a displacement along the eigenvectors of these modes gives rise to polarization in the crystal.

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Публикация на русском языке Сегнетоэлектрическая и структурная неустойчивости в двойных перовскитах Me1+Bi3+Me3+Nb5+O6 (Me1+ = Na, K, Rb; Me3+ = Sc, Ga, In, Lu) [Текст] / В. И. Зиненко [и др.] // Ж. эксперим. и теор. физ. : Наука, 2012. - Т. 141 Вып. 6. - С. 1093-1101

Держатели документа:
[Zinenko, V. I.
Zamkova, N. G.
Zhandun, V. S.
Pavlovskii, M. S.] Russian Acad Sci, Siberian Branch, Kirenskii Inst Phys, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Zinenko, V. I.; Зиненко, Виктор Иванович; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Pavlovskii, M. S.; Павловский, Максим Сергеевич
}
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10.

Hydrostatic pressure-induced phase transitions in RbMnCl3: Raman spectra and lattice dynamics / A. N. Vtyurin [et al.] // Phys. Solid State. - 2004. - Vol. 46, Is. 7. - P. 1301-1310, DOI 10.1134/1.1778456. - Cited References: 16 . - ISSN 1063-7834

РУБ Physics, Condensed Matter
Рубрики:
CRYSTALS
SPECTROSCOPY
Аннотация: Raman scattering spectra of RbMnCl3 are measured at room temperature under high hydrostatic pressure. The results are interpreted based on first principles lattice dynamics calculations. The experimental data obtained correlate with the calculations in the low frequency domain but disagree slightly in the region of high-frequency vibrations. The transition from the hexagonal to the cubic perovskite phase observed earlier (near 0.7 GPa) was confirmed, and new transitions to lower symmetry distorted phases were discovered (at 1.1 and 5 GPa). (C) 2004 MAIK "Nauka / Interperiodica".

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk 660036, Russia
Russian Acad Sci, Joint Inst Geol Geophys & Mineral, Siberian Div, Novosibirsk 630090, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Jt. Inst. Geol., Geophys./Mineral., Siberian Division, Russian Academy of Sciences, pr. Nauki 3, Novosibirsk, 630090, Russian Federation

Доп.точки доступа:
Vtyurin, A. N.; Втюрин, Александр Николаевич; Goryainov, S. V.; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Zinenko, V. I.; Зиненко, Виктор Иванович; Krylov, A. S.; Крылов, Александр Сергеевич; Krylova, S. N.; Крылова, Светлана Николаевна; Shefer, A. D.
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