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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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Effect of cobalt impurity ions on the magnetic and electrical properties of iron monosilicide crystals / G. S. Patrin [et al.] // J. Exp. Theor. Phys. - 2011. - Vol. 112, Is. 2. - P. 303-309, DOI 10.1134/S1063776111010146. - Cited References: 23 . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
GAP FORMATION
FESI
Кл.слова (ненормированные):
Concentration dependence -- Electrical property -- Energy structures -- Experimental data -- Experimental investigations -- Field dependence -- Impurity ions -- Kondo models -- Magnetic and electrical properties -- Si crystals -- Cobalt -- Crystal impurities -- Crystals -- Magnetic susceptibility -- Electric properties
Аннотация: The results of experimental investigations of Fe1 - x Co (x) Si crystals in the impurity limit with x = 0.001, 0.005, and 0.01 are reported. The temperature and field dependences of the magnetic susceptibility have been studied. According to the experimental data, the introduction of cobalt impurity leads to a change in the energy structure, which is most pronounced in a change in the electrical properties. The temperature, field, and concentration dependences of the resistivity have been measured. The results have been interpreted in the framework of the Kondo model.

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Держатели документа:
[Patrin, G. S.
Velikanov, D. A.
Volkov, N. V.
Yurkin, G. Yu.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Patrin, G. S.
Beletskii, V. V.] Siberian Fed Univ, Inst Engn Phys & Radio Elect, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Krasnoyarsk 660041, Russian Federation

Доп.точки доступа:
Patrin, G. S.; Патрин, Геннадий Семёнович; Beletskii, V. V.; Velikanov, D. A.; Великанов, Дмитрий Анатольевич; Volkov, N. V.; Волков, Никита Валентинович; Yurkin, G. Yu.
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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 epitaxial alignment on electron transport from quasi-two-dimensional iron silicide α-FeSi2 nanocrystals into p-Si(001) / I. A. Tarasov [et al.] // Semiconductors. - 2018. - Vol. 52: 25th International Symposium on Nanostructures - Physics and Technology (Jun 26-30, 2017, Saint Petersburg, Russia), Is. 5. - P. 654-659, DOI 10.1134/S1063782618050330. - Cited References:31. - The work was supported by the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research projects no. 16-42-243060 and 16-42-243035 and Russian Foundation for Basic Research, Government of the Republic of Khakassia, research project no. 17-42-190308. We also thank L.A. Solovyov for his assistance in XRD analysis. . - ISSN 1063-7826. - ISSN 1090-6479

РУБ Physics, Condensed Matter
Рубрики:
BETA-FESI2 THIN-FILMS
   LOW-TEMPERATURE
   GROWTH
   FESI2
   SI(100)
   SI(111)
Аннотация: Self-assembled growth of α-FeSi2 nanocrystal ensembles on gold-activated and gold-free Si(001) surface by molecular beam epitaxy is reported. The microstructure and basic orientation relationship (OR) between the silicide nanocrystals and silicon substrate were analysed. The study reveals that utilisation of the gold as catalyst regulates the preferable OR of the nanocrystals with silicon and their habitus. It is shown that electron transport from α-FeSi2 phase into p-Si(001) can be tuned by the formation of (001)-or (111)-textured α-FeSi2 nanocrystals ensembles. A current-voltage characteristic of the structures with different preferable epitaxial alignment (α-FeSi2(001)/Si(100) and α-FeSi2(111)/Si(100)) shows good linearity at room temperature. However, it becomes non-linear at different temperatures for different ORs due to different Schottky barrier height governed by a particular epitaxial alignment of the α-FeSi2/p-Si interfaces.

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Публикация на "русском языке" Effect of epitaxial alignment on electron transport from quasi-two-dimensional iron silicide α-FeSi2 nanocrystals into p-Si(001) [Текст] / I. A. Tarasov [et al.] // Физ. и техника полупроводников. - 2018. - Т. 52 : 25th International Symposium on Nanostructures - Physics and Technology (Jun 26-30, 2017, Saint Petersburg, Russia) Вып. 5.- с.523

Держатели документа:
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Rautskii, M. V.; Рауцкий, Михаил Владимирович; Yakovlev, I. A.; Яковлев, Иван Александрович; Volochaev, M. N.; Волочаев, Михаил Николаевич; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund [16-42-243060, 16-42-243035]; Russian Foundation for Basic Research, Government of the Republic of Khakassia [17-42-190308]; International Symposium on Nanostructures - Physics and Technology(25th ; Jun 26-30, 2017 ; Saint Petersburg, Russia)
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Effect of epitaxial alignment on electron transport from quasi-two-dimensional iron silicide α-FeSi2 nanocrystals into p-Si(001) / I. A. Tarasov [et al.] // Физ. и техника полупроводников. - 2018. - Т. 52: 25th International Symposium on Nanostructures - Physics and Technology (Jun 26-30, 2017, Saint Petersburg, Russia), Вып. 5. - с. 523, DOI 10.21883/FTP.2018.05.45867.56. - The work was supported by the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research projects no. 16-42-243060 and 16-42-243035 and Russian Foundation for Basic Research, Government of the Republic of Khakassia, research project no. 17-42-190308. We also thank L.A. Solovyov for his assistance in XRD analysis. . - ISSN 0015-3222
Аннотация: Self-assembled growth of α-FeSi2 nanocrystal ensembles on gold-activated and gold-free Si(001) surface by molecular beam epitaxy is reported. The microstructure and basic orientation relationship (OR) between the silicide nanocrystals and silicon substrate were analysed. The study reveals that utilisation of the gold as catalyst regulates the preferable OR of the nanocrystals with silicon and their habitus. It is shown that electron transport from α-FeSi2 phase into p-Si(001) can be tuned by the formation of (001)-or (111)-textured α-FeSi2 nanocrystals ensembles. A current-voltage characteristic of the structures with different preferable epitaxial alignment (α-FeSi2(001)/Si(100) and α-FeSi2(111)/Si(100)) shows good linearity at room temperature. However, it becomes non-linear at different temperatures for different ORs due to different Schottky barrier height governed by a particular epitaxial alignment of the α-FeSi2/p-Si interfaces.

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"Переводная" версия Effect of epitaxial alignment on electron transport from quasi-two-dimensional iron silicide α-FeSi2 nanocrystals into p-Si(001) [Текст] / I. A. Tarasov [et al.] // Semiconductors. - 2018. - Vol. 52 : 25th International Symposium on Nanostructures - Physics and Technology (Jun 26-30, 2017, Saint Petersburg, Russia) Is. 5.- P.654-659

Epitaxial stabilization of Fe3Si(111)-orientated thin films on Si(110) via self-organized growth of α-FeSi2 nano-stripes: structural analysis and magnetic properties / I. A. Tarasov, I. A. Yakovlev, N. N. Kosyrev [et al.] // 4th International Baltic Conference on Magnetism (IBCM 2021) : Book of abstracts. - 2021. - P. 87. - Cited References: 1. - The reported study was funded by the Russian Science Foundation, project no. 20-72-00100

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS

Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Kosyrev, N. N.; Косырев, Николай Николаевич; Smolyarova, T. E.; Смолярова, Татьяна Евгеньевна; Nemtsev, I. V.; Немцев, Иван Васильевич; Solovyov, I.; International Baltic Conference on Magnetism: focus on nanobiomedicine and smart materials(4 ; 2021 ; Aug. 29-Sept. 2 ; Svetlogorsk, Russia); Балтийский федеральный университет им. И. Канта
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    Factor analysis of inelastic electron scattering cross section spectra of FeSi2 / A. Y. Igumenov [et al.] // IOP Conf. Ser.: Mater. Sci. Eng. - 2019. - Vol. 467: 21st International Scientific Conference Reshetnev Readings-2017. - Ст. 012010, DOI 10.1088/1757-899X/467/1/012010. - Cited References: 21
Рубрики:
ENERGY-LOSS SPECTROSCOPY
   IRON
Аннотация: Iron disilicide is widely used in creation of such nanotechnology devices as photoelectric converters. The investigation of iron silicide FeSi2 with the method of inelastic electron scattering cross-section spectroscopy was carried out. The decomposition of inelastic electron scattering cross-section spectra of FeSi2 to bulk and surface energy loss components using factor analysis was carried out. The amplitude of energy loss components can be used for identification of their origin.

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Держатели документа:
Reshetnev Siberian State Univ Sci & Technol, Krasnoyarsk 660037, Russia.
Emperor Alexander I St Petersburg State Transport, St Petersburg 190031, Russia.
Russian Acad Sci, Inst Chem & Chem Technol, Siberian Branch, Krasnoyarsk 660036, Russia.
Russian Acad Sci, Rzhanov Inst Semicond Phys, Siberian Branch, Novosibirsk 630090, Russia.
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Igumenov, A. Yu; Parshin, A. S.; Kanzychakova, V. O.; Demin, A. M.; Andryushchenko, T. A.; Mikhlin, Yu L.; Pehelyakov, O. P.; Zhigalov, V. S.; Жигалов, Виктор Степанович; International Scientific Conference Reshetnev Readings(21st ; Nov 08-11, 2017 ; Krasnoyarsk, Russia)
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Features of the structure and properties of β-FeSi2 nanofilms and a β-FeSi2/Si interface / A. S. Fedorov [и др.] // JETP Letters. - 2012. - Vol. 95, Is. 1. - P. 20-24 . - ISSN 0370-274X
Аннотация: The electronic, geometric, and magnetic structure of nanofilms of the β phase of iron disilicide FeSi2 with the (001), (100), and (010) surfaces have been simulated through density functional calculations. A substantial reconstruction of the (001) surface terminated with silicon atoms has been observed, which was accompanied by an increase in the surface symmetry and appearance of “squares” of silicon atoms. Analysis of the electron density of states (DOS) and spin DOS projected on the contributions of layers of atoms (LSDOS) indicates that all plates have metallic properties. The main contribution near the Fermi level comes from the surface iron layers and it decreases rapidly with an increase in the distance from the surface of the plate. Analysis of the calculated effective magnetic moments of atoms shows that the surface layers in the plates have a significant magnetic moment, in particular, iron layers on the (001) surface (1.89 μB/atom). The moments of atoms decrease rapidly with an increase in their distance from the surface. The electron and geometric regions of a (001)Si/FeSi2 interface have been studied. Analysis of the LSDOS shows that the surface conducting state mainly determined by the contribution from the near-surface silicide layers is implemented in this region. The possibility of the formation of the perfect and sharp Si/FeSi2 interface has been demonstrated.

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Публикация на русском языке Особенности структуры и свойств нанопленок β-FeSi[[d]]2[[/d]] и интерфейса β-FeSi[[d]]2[[/d]] /Si // Письма в Журнал технической физики : Санкт-Петербургская издательская фирма "Наука" РАН, 2012. - Т. 95, Вып. 1. - С. 23-28. - ISSN 0370-274X

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Kuzubov, A. A.; Кузубов, Александр Александрович; Kozhevnikova, T. A.; Кожевникова, Т. А.; Eliseeva, N. S.; Елисеева, Наталья Сергеевна; Galkin, N. G.; Галкин, Н. Г.; Saranin, A. A.; Саранин А.А.; Latyshev, A. V.; Латышев А.В.
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Growth of α-FeSi2 nanocrystals on si(100) with Au catalyst / I. A. Tarasov [et al.] // Mater. Lett. - 2016. - Vol. 168. - P. 90-94, DOI 10.1016/j.matlet.2016.01.033. - Cited References: 25. - The work was supported by the Program of the President of the Russian Federation for the support of leading scientific schools (Scientific School 2886.2014.2), The Russian Foundation for Basic Research (RFBR) (Grants no. 13-02-01265), State Contract no. 02.G25.31.0043 and State Task no. 16.663.2014К). . - ISSN 0167-577X

РУБ Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
EPITAXIAL-GROWTH
   LOW-TEMPERATURE
   FeSi2
   NANOWIRES
   Si(111)
   FILMS
   Si
Кл.слова (ненормированные):
Nanomaterials -- Molecular beam epitaxy -- α-FeSi2 -- Electrode
Аннотация: Self-organized α-FeSi2 nanocrystals on (100) silicon substrate were synthesized by molecular beam epitaxy with Au catalyst. The microstructure and basic orientation relationship between the silicide nanocrystals and silicon substrate were analyzed in detail. α-FeSi2 nanocrystals appeared to be inclined trapezoid and rectangular nanoplates, polyhedral nanobars and pyramid-like ones, aligned along 011 directions on (100) silicon substrate with the length up to 1.5 μm, width ranging between 80 and 500 nm and thickness from 30 to 170 nm. As has been proposed metallic iron silicide may be used for manufacturing electric contacts on silicon. A current-voltage characteristic of the structure was measured at room temperature and showed good linearity.

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Держатели документа:
Siberian State Aerospace University, 31 Krasnoyarsky Rabochiy Av., Krasnoyarsk, Russian Federation
Kirensky Institute of Physics, Russian Academy of Sciences, Akademgorodok 50, bld. 38, Krasnoyarsk, Russian Federation
Far Eastern State Transport University, Serysheva str. 47, Khabarovsk, Russian Federation
Krasnoyarsk Scientific Centre, Russian Academy of Sciences, Akademgorodok 50, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Tarasov, I. A.; Тарасов, Иван Анатольевич; Yakovlev, I. A.; Яковлев, Иван Александрович; Molokeev, M. S.; Молокеев, Максим Сергеевич; Rautskii, M. V.; Рауцкий, Михаил Владимирович; Nemtsev, I. V.; Немцев, Иван Васильевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
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10.

Growth of α-FeSi2 nanocrystals on silicon surface: the impact of gold and the Si/Fe flux ratio, the origin and the prediction of α/Si orientation relationships and interface structures / Ivan Tarasov, Maxim Visotin, Sergey Varnakov and Sergey Ovchinnikov // 1st FunMAX Workshop 2020 : Book of Abstracts. - 2020. - P. 11. - Cited References: 2. - The study was carried out with the financial support of the Government of the Russian Federation within the framework of a grant for the creation of world-class laboratories (Agreement No. 075-15-2019-1886).

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Держатели документа:
Kirensky Institute of Physics

Доп.точки доступа:
Tarasov, A. S.; Тарасов, Антон Сергеевич; Visotin, M. A.; Высотин, Максим Александрович; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; International Online Workshop on the properties of Functional MAX-materials(1 ; 2020 ; Aug ; 10-12 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН
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