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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Nemtsev I. V., Zhandun V. S.
Заглавие : Ab initio study of the magnetic, optical and electronic properties of spinel Co3O4 within DFT and GW approaches
Коллективы : Российская академия наук, Уральское отделение РАН, Институт физики металлов им. М. Н. Михеева Уральского отделения РАН, Уральский федеральный университет им. первого Президента России Б.Н. Ельцина, Российский фонд фундаментальных исследований, Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium
Место публикации : Euro-asian symposium "Trends in magnetism" (EASTMAG-2019): Book of abstracts/ чл. конс. ком.: S. G. Ovchinnikov, N. V. Volkov [et al.]; чл. прогр. ком. D. M. Dzebisashvili [et al.]. - 2019. - Vol. 2. - Ст.H.P17. - P.99-101. - ISBN 978-5-9500855-7-4 (Шифр В33/E12-125657784)
Примечания : Cited References: 3. - This work was supported by the “BASIS” Foundation for Development of Theoretical Physics and Mathematics, and the Krasnoyarsk Regional Fund of Science and Technology Support according to the participation in the VII Euro-Asian Symposium “Trends in Magnetism”: EASTMAG-2019
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Nemtsev A. V.
Заглавие : Ab initio comparative study of the magnetic, electronic and optical properties of AB2O4 (A, B= Mn, Fe) spinels
Место публикации : Mater. Chem. Phys. - 2021. - Vol. 259. - Ст.124065. - ISSN 0254-0584 (ISSN), DOI 10.1016/j.matchemphys.2020.124065. - ISSN 1879-3312 (eISSN)
Примечания : Cited References: 32. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project № 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 » 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 comparison of the magnetic, electronic, and optical properties of the spinel transition-metal oxides AB2O4 (A, B = Fe, Mn) and their relationship with the structure and composition were studied within DFT-GGA + U approximation. The spinels were considered both in the normal and inverse structure. We have found that regardless of composition and structure, the studied spinels are ferrimagnetic with antiparallel magnetic moments on A- and B-site cations. Electronic and structural properties of spinels depend on the composition: FeMn2O4 has a tetragonal structure and half-metallic properties; however, in the inverse FeMn2O4, the bandgap opens for the spin-up channel. MnFe2O4 is a cubic insulator with a bandgap of about 1.5 eV, which decreases in the inverse structure. The superexchange constants estimate within the simple indirect coupling model and have values close to the experimental ones. The total magnetization of FeMn2O4 is drop-down to zero under hydrostatic pressure above 60 GPa due to the strong dependence of the magnetic moment of octahedral manganese ion on the pressure. The microscopic mechanisms of the relationship between the structure, composition and properties are studied.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zinenko V. I.
Заглавие : Ab initio investigation of the magnetic and ferroelectric properties of double perovskites LaPbMeSbO6 (Me = Mn, Fe, Co, Ni)
Коллективы : Russian Foundation for Basic Research [12-02-00025-a], Russian Federation [NSh-924-2014.2]
Место публикации : Phys. Solid State: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 57, Is. 5. - P.983-991. - ISSN 1063, DOI 10.1134/S1063783415050340. - ISSN 10906460(eISSN)
Примечания : Cited References:19. - This study was supported by the Russian Foundation for Basic Research (project no. 12-02-00025-a) and the Council on Grants from the President of the Russian Federation in Support of the Leading Scientific Schools (grant no. NSh-924-2014.2). Calculations were performed on supercomputers of the National Research Centre "Kurchatov Institute" (Moscow, Russia).
Аннотация: The results of ab initio calculations of the ferroelectric and magnetic properties of the recently synthesized double perovskites LaPbMeSbO6 (Me (2+) = Mn2+, Fe2+, Co2+, Ni2+) have been presented. The ordered double perovskites with a layered ordering of cations A and A' and a checkerboard ordering of cations B and B' have been considered. The calculation of the lattice dynamics has revealed instabilities in the phonon spectra of the high-symmetry phase of these compounds. The condensation of unstable modes leads to a stable polar phase P2(1). The spontaneous polarization in this phase is found to be 30 mu C/cm(2). The magnetic ground state is antiferromagnetic with an antiparallel direction of the magnetic moments in adjacent planes along the [001] direction. The N,el temperatures are estimated in the mean field approximation. The presence of the ferroelectric and magnetic order parameters in the structure suggests that the studied double perovskites with the simultaneous ordering of the cations are potential multiferroics.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Nemtsev I. V., Zhandun V. S.
Заглавие : Ab initio study of interrelation between structural, magnetic and optical properties of MnGa2O4 and MnCo2O4 spinels
Коллективы : Российская академия наук, Уральское отделение РАН, Институт физики металлов им. М. Н. Михеева Уральского отделения РАН, Уральский федеральный университет им. первого Президента России Б.Н. Ельцина, Российский фонд фундаментальных исследований, Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium
Место публикации : Euro-asian symposium "Trends in magnetism" (EASTMAG-2019): Book of abstracts/ чл. конс. ком.: S. G. Ovchinnikov, N. V. Volkov [et al.] ; чл. прогр. ком. D. M. Dzebisashvili [et al.]. - 2019. - Vol. 2. - Ст.K.P27. - P.364-365. - ISBN 978-5-9500855-7-4 (Шифр В33/E12-125657784)
Примечания : Cited References: 1. - 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: ”Firstprinciples studies of the polarization, magnetic, electronic, and magnetoelectric properties of functional compounds with a spinel structure containing 3d and 4f ions”. This work has been carried out using computing resources of the federal collective usage center Complex for Simulation and Data Processing for Mega-science Facilities at NRC “Kurchatov Institute”, http://ckp.nrcki.ru/
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Nemtsev A. V.
Заглавие : Ab initio study of the magnetic, optical and electronic properties of spinel Co3O4 within DFT and GW approaches
Место публикации : J. Magn. Magn. Mater. - 2020. - Vol. 499. - Ст.166306. - ISSN 0304-8853, DOI 10.1016/j.jmmm.2019.166306. - ISSN 1873-4766 (eISSN)
Примечания : Cited References: 65. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project № 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». 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 spinel cobalt oxide Co3O4 is an antiferromagnetic semiconductor containing two non-equivalent Co2+ and Co3+ cobalt ions with different local environments and different magnetic moments. We have performed ab initio study and comparison of the electronic, magnetic and optical properties of Co3O4 within GGA, GGA + U, and G0W0 approximations. GGA correctly predicts Co3O4 to be a semiconductor, but severely underestimates the bandgap. G0W0 approximations increase the bandgap indicating a better description of the cobalt localized d-states. The spectral weights of the bands near Fermi energy are about 0.5. Ab initio calculations confirm that the low-spin state of Co3+ ion arises due to the local environment and the crystal effect field. The investigation of the pressure dependencies of magnetic properties revealed the appearance of Co3+ ion abrupt transition from low-spin state to high-spin state under tensile pressure. This allows manipulating the spin state of Co3+ ions through the pressure or strain.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Nemtsev I. V., Zhandun V. S.
Заглавие : Ab initio study of the magnetic, optical and electronic properties of spinel Co3O4 within dft and GW approaches
Коллективы : Российская академия наук, Уральское отделение РАН, Институт физики металлов им. М. Н. Михеева Уральского отделения РАН, Уральский федеральный университет им. первого Президента России Б.Н. Ельцина, Российский фонд фундаментальных исследований, Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium
Место публикации : Euro-asian symposium "Trends in magnetism" (EASTMAG-2019): Book of abstracts/ чл. конс. ком.: S. G. Ovchinnikov, N. V. Volkov [et al.] ; чл. прогр. ком. D. M. Dzebisashvili [et al.]. - 2019. - Vol. 2. - Ст.H.P17. - P.99-100. - ISBN 978-5-9500855-7-4 (Шифр В33/E12-125657784)
Примечания : Cited References: 5. - 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: “Firstprinciples studies of the polarization, magnetic, electronic, and magnetoelectric properties of functional compounds with a spinel structure containing 3d and 4f ions”. This work has been carried out using computing resources of the federal collective usage center Complex for Simulation and Data Processing for Mega-science Facilities at NRC “Kurchatov Institute”, http://ckp.nrcki.ru/
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Nemtsev A. V., Zhandun V. S., Zinenko V. I.
Заглавие : Ab initio study of the polarization, electronic, magnetic, and optical properties of perovskite SrMO3 (M = Fe, Mn) crystals and thin films containing magnetic ions
Место публикации : J. Exp. Theor. Phys. - 2018. - Vol. 126, Is. 4. - P.497-505. - ISSN 10637761 (ISSN), DOI 10.1134/S1063776118030056
Примечания : Cited References: 30
Ключевые слова (''Своб.индексиров.''): antiferromagnetism--density functional theory--electronic properties--iron compounds--manganese compounds--optical properties--perovskite--perovskite solar cells--polarization--strontium compounds
Аннотация: The magnetic, electronic, and polarization properties of the SrFeO3 and SrMnO3 compounds with a perovskite structure are calculated using the density functional theory in the bulk and thin-film states. A ferroelectric instability is found to be absent in the bulk state, and the polar mode is softened in the thin-film state of SrMnO3 in the presence of tensile stresses in the substrate. As a result, a polar phase with a polarization of 23 μC/cm2 appears, which agrees with experimental data. The study of the magnetic and electronic properties demonstrates the existence of G-type antiferromagnetic ordering in SrMnO3 and the appearance of a dielectric gap of about 1.5 eV in its thin film. A ferromagnetic phase with metallic conduction in both the bulk and thin-film states is detected in SrFeO3.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Немцев, Андрей В.
Заглавие : Ab Initio study of the relation between the structural, magnetic, and optical properties of normal and inverse MnGa2O4 spinels
Коллективы : Russian Foundation for Basic Research, Government of Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science [18-42-243019]
Место публикации : J. Exp. Theor. Phys. - 2020. - Vol. 130, Is. 3. - P.418-422. - ISSN 1063-7761, DOI 10.1134/S106377612002017X. - ISSN 1090-6509(eISSN)
Примечания : Cited References: 20. - 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."
Предметные рубрики: STABILITY
Аннотация: The electronic, magnetic, and optical properties of MnGa2O4 in the structure of the normal and inverse spinels are subjected to an ab initio investigation and comparison. The generalized gradient approximation (GGA) predicts that the normal MnGa2O4 spinel is a semiconductor with a bandgap of about 0.7 eV, and a bandgap in the structure of the inverse spinel appears only in terms of the GGA + U approach. A simple exchange interaction model is used to calculate exchange integrals. In both structure types, MnGa2O4 exhibits antiferromagnetic behavior, and the normal structure is energetically favorable. The inverse spinel becomes energetically favorable only when a negative pressure is applied. The absorption spectra of the normal spinel are found to have a spectral window at a wavelength larger than 450 nm.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Жандун, Вячеслав Сергеевич, Зиненко, Виктор Иванович
Заглавие : Ab initio исследование магнитных и сегнетоэлектрических свойств двойных перовскитов LaPbMeSbO6 (Me=Mn, Fe, Co, Ni)
Место публикации : Физ. тверд. тела: Физико-технический институт им. А. Ф. Иоффе РАН, 2015. - Т. 57, Вып. 5. - С. 970-977. - ISSN 0367-3294
Примечания : Библиогр.: 19. - Работа поддержана грантом РФФИ (N 12-02-00025-a) и грантом Президента РФ " Ведущие научные школы" (НШ-924-2014.2). Расчеты проводились с использованием компьютерных ресурсов Курчатовского института.
Аннотация: Приводятся результаты ab initio расчетов сегнетоэлектрических и магнитных свойств недавно синтезированных двойных перовскитов LaPbMeSbO6 (Me2+ = Mn2+, Fe2+, Co2+, Ni2+). Рассмотрены упорядоченные двойные перовскиты со слоистым упорядочением катионов A и A' и шахматным упорядочением катионов B и B'. Расчет динамики решетки показал наличие нестабильностей в фононных спектрах высокосимметричной фазы данных соединений. Конденсация нестабильных мод приводит к полярной стабильной фазе P21. Значение спонтанной поляризации в этой фазе оказалось равным ~30 muC/cm2. Основное магнитное состояние является антиферромагнитным с антипараллельным направлением магнитных моментов в соседних плоскостях вдоль направления [001]. Температуры Нееля оценивались в приближении среднего поля. Наличие сегнетоэлектрического и магнитного параметров порядка позволяет предположить, что исследованные двойные перовскиты с одновременным упорядочением катионов являются потенциальными мультиферроиками.
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zhandun V. S., Zinenko V. I.
Заглавие : Calculation of lattice dynamics and spontaneous polarization of disordered solid silution thin films RbB'1/2B''1/2O3 (B' = Sc, Ga, In, Lu; B'' = Nb, Ta)
Коллективы : Воронежский государственный технический университет, Российская академия наук, International Seminar on ferroelastic physics (6; 2009 ; Sept. 22-25; Voronezh), Международный семинар по физике сегнетоэластиков (6(11); 2009 ; 22-25 сент.; Воронеж)
Место публикации : The 6th International Seminar on Ferroelastic Physics: abstract book. - Voronezh, 2009. - P.57
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zinenko V. I.
Заглавие : Calculations of the lattice dynamics and spontaneous polarization for thin ferroelectric films of disordered solid solutions PbB'(1/2) BaEuro(1/2)(3)O(3) (B' = Sc, Ga, In, Lu; BaEuro(3) = Nb, Ta)
Коллективы : Russian Foundation for Basic Research; President of the Russian Federation [NSh-4137.2006.2]
Место публикации : Phys. Solid State. - 2009. - Vol. 51, Is. 9. - P.1894-1900. - ISSN 1063-7834, DOI 10.1134/S1063783409090212
Примечания : Cited References: 13. - This study was supported by the Russian Foundation for Basic Research and the Council on Grants from the President of the Russian Federation for Support of the Leading Scientific Schools of the Russian Federation (grant no. NSh-4137.2006.2).
Аннотация: The lattice dynamics and spontaneous polarization in thin ferroelectric films of disordered solid solutions PbB'(1/2) BaEuro(1/2)(3) O-3 (B' = Sc, Ga, In, Lu; BaEuro(3) = Nb, Ta) are calculated in terms of the generalized Gordon-Kim model. It is found that all the compounds under investigation contain an unstable polar mode, the frequencies of this mode for all the compounds are close in magnitude, and the eigenvectors of the soft polar mode are different in character for different types of surfaces (PbO and aOE (c) B O-2, where aOE (c) B is the average ion in the virtual crystal approximation). The frequency of the soft polar mode, the dynamic Born charges, and the rf permittivity are calculated as functions of the film thickness. It is demonstrated that, as the film thickness increases, all the above quantities tend to corresponding values for the bulk compound. The spontaneous polarization of the monoclinic phase distorted along the eigenvector of the soft mode is calculated as a function of the film thickness and in individual layers of the film for different types of surfaces.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zinenko V. I.
Заглавие : Comparative study of PbTiO3 and SrTiO3 (100) thin films lattice dynamics and ferroelectric properties in a nonempirical model of polarizable ions
Место публикации : Ferroelectrics. - 2011. - Т. 412, № 1. - P.23-31. - ISSN 0015-0193, DOI 10.1080/00150193.2011.542691. - ISSN 1563-5112(eissn)
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13.

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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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Zinenko V. I.
Заглавие : Effect of an Eu3+ impurity on the antiferrodistortion and ferroelectric instabilities in an EuTiO3 bulk crystal and thin films
Коллективы : Russian Foundation for Basic Research [12-02-00025-a], Russian Federation [NSh-924.2014.2]
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 120, Is. 1. - P.103-109. - ISSN 1063, DOI 10.1134/S1063776115010070. - ISSN 10906509(eISSN)
Примечания : Cited References:21. - This work was supported by the Russian Foundation for Basic Research (project no. 12-02-00025-a) and the program Leading Scientific Schools of the President of the Russian Federation (project no. NSh-924.2014.2).
Предметные рубрики: PEROVSKITES
Аннотация: The existence of an antiferrodistortion transition in EuTiO3 is disputable, and this question needs to be answered. One of the possible causes is the presence of an Eu3+ impurity in a sample. A nonempirical polarizable ion model is used to study the effect of a trivalent Eu3+ ion impurity on the antiferrodistortion and ferroelectric instabilities of an EuTiO3 crystal in the bulk and the thin-film states. Lattice dynamics calculation shows that a bulk impurity-free EuTiO3 crystal has no unstable modes throughout the entire phase space volume. The addition of an Eu3+ impurity leads to a significant softening of the rotational mode, the distortion in which makes tetragonal phase I4/mcm (which is experimentally observed) energetically favorable. In going from the bulk crystal to the thin film, the vibration spectrum of the impurity-free film has unstable antiferrodistortion and rotational modes. The addition of an Eu3+ impurity enhances the antiferrodistortion instability, which fully or partly suppresses ferroelectricity.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sandalov I. S., Zamkova N. G., Zhandun V. S., Tarasov I. A., Varnakov S. N., Yakovlev I. A., Solovyov L. A., Ovchinnikov S. G.
Заглавие : Effect of electron correlations on the Fe3Si and α- FeSi2 band structure and optical properties
Коллективы : Russian Fund of Basic Research [14002-00186, 13-02-01265]; President of Russia Grants [2886.2014.2, 924.2014.2]
Место публикации : Phys. Rev. B: American Physical Society, 2015. - Vol. 92, Is. 20. - Ст.205129. - ISSN 1098-0121, DOI 10.1103/PhysRevB.92.205129. - ISSN 1550-235X(eISSN)
Примечания : 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.
Предметные 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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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zamkova N. G., Zhandun V. S., Ovchinnikov S. G., Sandalov I. S.
Заглавие : Effect of local environment on moment formation in iron silicides
Место публикации : J. Alloys Compd.: Elsevier, 2017. - Vol. 695. - P.1213-1222. - ISSN 09258388 (ISSN), DOI 10.1016/j.jallcom.2016.10.248
Примечания : 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.
Ключевые слова (''Своб.индексиров.''): 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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17.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zamkova N.G., Zhandun V.S., Zinenko V.I.
Заглавие : Effect of Sr2+ ion substitution by the triva- lent ions (Sc3+,In3+,La3+,Bi3+) on the ferroelectric instability in SrTi03
Коллективы : European Meeting on Ferroelectricity
Место публикации : 12th European Meeting on Ferroelectricity: Abstracts. - 2011. - Ст.1-4
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zamkova N. G., Zhandun V. S., Zinenko V. I.
Заглавие : Effect of Sr2+ Ion Substitution with Trivalent Ions (Sc3+, In3+, La3+, Bi3+) on Its Ferroelectric Instability in SrTiO3
Разночтения заглавия :авие SCOPUS: Effect of Sr 2+ ion substitution with trivalent ions (Sc 3+, In 3+, La 3+, Bi 3+) on its ferroelectric instability in SrTiO 3
Место публикации : Phys. Solid State: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2011. - Vol. 53, Is. 11. - P2290-2299. - ISSN 1063-7834, DOI 10.1134/S1063783411110345
Примечания : Cited References: 14. - This study was supported by the Russian Foundation for Basic Research (project no. 09-02-00067), the Federal Program of Support for Leading Scientific Schools (project no. NSh-4645.2010.2).
Предметные рубрики: BEHAVIOR
RELAXOR
Аннотация: The vibration frequencies of unstable ferroelectric and antiferrodistortion modes and the dependences of the energy on the ion displacement amplitude have been calculated within the generalized Gordon-Kim model for distortions along eigenvectors of these modes in the mixed compounds Sr(1-x)A(x)Ti(1-x/4)square O-x/4(3) and Sr(1-y)A(2y/3)square y/3TiO3 (A = Sc3+, In3+, La3+, Bi3+; square is the vacancy). To compensate an excess positive charge, vacancies are introduced into the Ti4+ or Sr2+ site. Calculations have been performed in the "average" crystal approximation for impurity concentrations of 0.25 and 0.50. To this end, a set of 40 atomic superlattices with various orderings of heterovalent ions Sr2+ and impurity A(3+) has been considered. It has been found that each impurity type, independently of charge balance, induces ferroelectric instabilities in doped compounds. In the case of doping with In3+ and La3+ for concentration x = 0.25, the possibility of rotating the polarization vector has been shown.
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19.

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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20.

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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