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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pchelkina Z. V., Kondakov D. E., Anisimov V. I., Leonov I. V., Gavrichkov V. A. , Ovchinnikov S. G.
Заглавие : Ab initio calculation of the parameters and band structure of the multiband p-d model for La2CuO4
Место публикации : The Physics of Metals and Metallography. - 2006. - Т. 101, №1 suppl. - С. P. - ISSN 0031-918X, DOI 10.1134/S0031918X06130059. - ISSN 1531-8672(eissn)
Примечания : Библиогр.: 9. - Joint Integration Pro gram of the Siberian and Ural Divisions of the Russian Academy of Sciences (no. 22); the RFBR–GFEN (grant no. 03-02-39024); the Russian Foundation for Basic Research (grant nos. 04-02-16096 and 03-02-16124); the Siberian Division of the Russian Academy of Sciences, Strongly Correlated Electron Systems Pro gram; and INTAS (grant no. 01-0654).
Аннотация: In this paper, we proposed ab initio calculation of hopping parameters for La2CuO4. The Wannier function projection procedure of obtaining a small Hamiltonian in real space for different sets of bands of inter est was used. The importance of taking into account Cu and apical Oa pz orbitals is shown. The param eters obtained are used to calculate the band structure of undoped La2CuO4 in the framework of the multiband p–d model in the regime of strong electron correlations.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bulina N. V., Bondarenko G. V., Marachevsky A.V., Chekanova L. A., Prokof'ev D. E., Churilov G. N., Gromyko A. I.
Заглавие : About iron globules formed at cooling of iron-contained plasma
Место публикации : Phys. Metals Metallogr. - New York: MAIK Nauka/Interperiodica/Springer, 2006. - Vol. 102. - С. S94-S95. - ISSN 0031-918X, DOI 10.1134/S0031918X06140249
Примечания : Cited Reference Count: 4
Аннотация: This paper is devoted to the investigation of iron globules that are formed during cooling of the iron-carbon-helium plasma and as a result of destruction of a natural ball lightning. Scanning electron microscopy, X-ray fluorescence, X-ray diffraction, and ferromagnetic resonance investigations were carried out. The magnetization values of the samplers were determined.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Iskhakov R. S., Kuzovnikova L. A., Komogortsev S. V., Denisova E. A., Balaev A. D., Mal'tsev V. K., Bondarenko G. N.
Заглавие : Accelerated mechanical alloying of mutually insoluble metals: Co-Cu system
Место публикации : Tech. Phys. Lett.: AMER INST PHYSICS, 2004. - Vol. 30, Is. 1. - P60-63. - ISSN 1063-7850, DOI 10.1134/1.1646717
Примечания : Cited References: 11
Предметные рубрики: SOLID-SOLUTIONS
P ALLOYS
POWDERS
Аннотация: We propose a new method for accelerating the process of mechanical alloying in the Co-Cu system possessing positive enthalpy of mixing and exhibiting no mutual solubility of components under equilibrium conditions. For this purpose, highly disperse powders of composite particles representing a Co-P amorphous alloy core covered with a nanocrystalline copper shell were prepared by chemical deposition. These composite powders were mechanically alloyed by processing in a ball mill. Investigation of the atomic structure and magnetic properties of the composite powders upon milling showed that the formation of supersaturated Co-Cu solid solutions under such conditions requires a much shorter milling time as compared to that for the conventional mechanical alloying processes. (C) 2004 MAIK "Nauka / Interperiodica".
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Stolyar S. V., Li O. A., Nikolaeva E. D., Vorotynov A. M., Velikanov D. A., Knyazev Yu. V., Bayukov O. A., Iskhakov R. S., P’yankov V. F., Volochaev M. N.
Заглавие : An effective method of magnetic hyperthermia based on the ferromagnetic resonance phenomenon
Место публикации : Phys. Met. Metallogr. - 2023. - Vol. 124, Is. 2. - P.174-180. - ISSN 0031918X (ISSN), DOI 10.1134/S0031918X22601834. - ISSN 15556190 (eISSN)
Примечания : Cited References: 15. - This study was supported by grant no. 22-14-20020 from the Russian Science Foundation and the Krasnoyarsk Regional Fund for Support of Scientific and Technological Activities. The authors are grateful to the Krasnoyarsk Regional Center for Collective Use at Federal Research Center Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, for providing their research facilities
Аннотация: Nickel and cobalt ferrite nanoparticles have been synthesized using the chemical precipitation method; the nanoparticle sizes were found to be 63 ± 22 and 26 ± 4 nm, respectively. The static hysteresis loops and Mossbauer spectra have been measured. It is shown that cobalt ferrite powders are magnetically harder than nickel ferrite powders. Ferromagnetic resonance (FMR) curves have been studied. It is found that the FMR absorption for cobalt ferrite is observed at room temperature and above. The time dependences of the nanoparticle warm-up under FMR conditions have been measured. The maximum temperature changes for nickel ferrite and cobalt ferrite particles are 8 and 11 K, respectively. Using the example of cobalt ferrite powder, the possibility of effectively heating of particles in the FMR mode in their own field without using a DC magnetic field source is shown. The observed effect can be used in magnetic hyperthermia.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Yasinskiy A. S., Padamata S. K., Polyakov P. V., Shabanov A. V.
Заглавие : An update on inert anodes for aluminium electrolysis
Место публикации : Non-Ferrous Met. - 2020. - Vol. 48, Is. 1. - P.15-23. - ISSN 20720807 (ISSN), DOI 10.17580/nfm.2020.01.03
Примечания : Cited References: 62. - The work is performed as a part of the state assignment for the science of Siberian Federal University, project number FSRZ-2020-0013. Use of equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center “Krasnoyarsk Science Center SB RAS” is acknowledged
Аннотация: This update includes the literature related to the inert anodes which were published in the past decade. The metallic anodes are widely regarded as promising candidates to replace the carbon anodes due to its attractive properties like good electrical conductivity, easy to manufacture and high resistance to high thermal shocks. The metals have been tested in pure state and alloy (binary, ternary) form. The oxide scale formed on the anode surface acts as a barrier between the electrolyte and the anode, which protects the anode from being dissolved. The layer of molten fluorides is formed between the scale and the metal anode after a certain time of polarization, and the oxide scale acts as a bipolar electrode. Metal like Cu is reduced at the internal side of the scale. This paper elaborates the effects of various parameters on the performance of the anode. Cu-based alloys (Cu – Ni – Fe and Cu – Al) have shown promising results and could perform well in low-temperature electrolytes. It has been well established that the Cu content in Cu – Ni – Fe and Cu – Al alloys plays a major role in the metal dissolution as the CuO/Cu2O scales formed on the outer layer act as a sacrificial one. The corrosion rate of an anode can be reduced by decreasing the operating temperature, which is possible by using the KF – AlF3 melts. The use of suspensions can increase the purity of the produced metal by stop-ping the anode products to come in contact with cathode metal. Many industries including RUSAL and ELYSIS are still conducting a considerable amount of research to develop an inert anode and are expecting to have a carbon-free cell in the nearest future.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chekanova L. A., Denisova E. A., Goncharova O. A., Komogortsev S. V., Iskhakov R. S.
Заглавие : Analysis of phase composition of Co-P alloy powders using magnetometric data
Место публикации : Phys. Metals & Metallogr. - 2013. - Vol. 114. Is. 2. - P.122-128. - DOI 10.1134/S0031918X1302004X
Аннотация: A new method for the quantitative estimate of the phase composition of a multiphase ferromagnetic alloy is suggested that is based on measuring the temperature and field dependences of the magnetization. The phase composition of ultrafine Co-P powders is characterized. Phase diagrams of nonequilibrium Co-P solid solutions are constructed on particle size, i.e., the phosphorus concentration coordinates.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Andryushchenko T. A., Lyashchenko S. A., Varnakov S. N., Lukyanenko A. V., Nemtsev I. V., Yakovlev I. A., Shevtsov D. V., Maximova O. A., Ovchinnikov S. G.
Заглавие : Auger electron spectroscopy of thin Cr2GeC films
Колич.характеристики :7 с
Место публикации : Phys. Met. Metallogr. - 2023. - Vol. 124, Is. 14. - P.1776-1782. - ISSN 0031918X (ISSN), DOI 10.1134/S0031918X2360135X. - ISSN 15556190 (eISSN)
Примечания : Cited References: 33. - The research was supported by the Russian Science Foundation (grant no. 21-12-00226, http://rscf.ru/project/21-12-00226/)
Аннотация: Auger electron spectroscopy was used to determine the phase composition of Cr2GeC MAX phase thin films. A distinctive feature of the formation of carbon-containing MAX phases is the shape of carbon Auger peaks, which is characteristic of metal carbides spectra. Features of the Auger spectra in the presence of secondary phases of chromium germanides are found. Their presence can manifest itself in an increase in the energy of the germanium peaks, which is caused by a chemical shift during the formation of the Cr–Ge bond. Moreover, we have detected the accumulation of electronic charge, which can be explained by the features of the surface morphology.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Belyaev B. A., Tyurnev V. V.
Заглавие : Electrodynamic calculation of effective electromagnetic parameters of a dielectric medium with metallic nanoparticles of a given size
Место публикации : J. Exp. Theor. Phys. - 2018. - Vol. 127, Is. 4. - P.608-619. - ISSN 10637761 (ISSN), DOI 10.1134/S1063776118100114
Примечания : Cited References: 31. - This work was supported by the Ministry of Education and Science of the Russian Federation (contract no. 14.575.21.0142; unique identifier of the project is RFMEFI57517X0142).
Ключевые слова (''Своб.индексиров.''): electromagnetic fields--magnetic susceptibility--metals--nanoparticles--natural frequencies--permittivity
Аннотация: The frequency dependence of the effective complex permittivity and effective complex permeability of a heterostructure based on a dielectric medium containing metallic nanoparticles of spherical shape is calculated by an original method. In contrast to the Bruggeman [21] and the Maxwell Garnett [17] approaches, which use the quasi-static approximation in calculations, a nonuniform distribution of electromagnetic fields inside metallic particles is calculated, which allows the analysis of the electromagnetic parameters of the heterostructure not only as a function of frequency but also as a function of the nanoparticle size. It is shown that the plasmon resonant frequency decreases with increasing both the size and the concentration of particles in the heterostructure. It is also shown that a dielectric medium containing nonmagnetic metallic nanoparticles exhibits diamagnetic properties. In this case, the position of the maximum on the frequency dependence of the imaginary part of the magnetic susceptibility coincides with the relaxation frequency of charge carriers. The calculated spectra of the real and imaginary components of the permittivity of the heterostructure with a size of metallic particles less than 10 nm are in good agreement with Bruggeman calculations; however, the agreement with Maxwell Garnett calculations is observed only at nanoparticle concentrations lower than 10–6.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Krasnov P. O., Kozhevnikov T. A., Popov M. A.
Заглавие : Calculation of the energy of binding of titanium and scandium complexes to the surface of carbon nanotubes
Коллективы : Analytical departmental program "Development of Higher Education Potential" [2.1.1/2584]; Russian Foundation for Basic Research [09-02-00324-a]
Место публикации : Russ. J. Phys. Chem. B. - 2009. - Vol. 3, Is. 4. - P.679-683. - ISSN 1990-7931, DOI 10.1134/S1990793109040289
Примечания : Cited References: 27. - This work was supported by the analytical departmental program "Development of Higher Education Potential (2009-2100)" (grant 2.1.1/2584) and by the Russian Foundation for Basic Research, project no. 09-02-00324-a.
Предметные рубрики: MOLECULAR-HYDROGEN COMPLEXES
STORAGE
TEMPERATURE
TRANSITION
DYNAMICS
METALS
Аннотация: Complexes of zigzag-type carbon nanotubes (CNTs) with transition metal atoms, scandium and titanium, were studied. It was demonstrated that the energy of binding of both atoms with a carbon surface decreases whereas the rate of diffusion along the surface increases with increasing nanotube diameter. The rate constant of migration of scandium atoms over a CNT surface are several orders of magnitude higher than that for titanium atoms, because the CNT surface-Sc atom binding energy is substantially lower.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Atuchin V. V., Isaenko L. I., Kesler V. G., Laptash N. M., Molokeev M. S.
Заглавие : Chemical bonding effect in complex oxyfluorides with transition metals
Коллективы : Russian-French workshop on Nanosciences and Nanotechnologies, Российская академия наук, Сибирское отделение РАН, Институт неорганической химии им. А.В. Николаева Сибирского отделения РАН, Институт катализа им. Г.К. Борескова Сибирского отделения РАН, Институт физики полупроводников им. А.В. Ржанова Сибирского отделения РАН
Место публикации : The 7th Russian-French workshop on Nanosciences and Nanotechnologies: Program and abstract book/ ed. A. V. Okotrub. - 2013. - P.29. - ISBN 978-5-901688-29-8
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Antonova A. B., Chudin O. S., Vasiliev A. D., Rubaylo A. I., Verpekin V. V., Sokolenko W. A., Pavlenko N. I., Semeikin O. V.
Заглавие : Chemistry of vinylidene complexes. XX. Intramolecular carbonylation of vinylidene on the MnFe center: Spectroscopic and structural study. X-ray structure of the new trimethylenemethane type MnFe complex
Место публикации : J. Organomet. Chem.: Elsevier, 2011. - Vol. 696, Is. 4. - P.963-970. - ISSN 0022-328X, DOI 10.1016/j.jorganchem.2010.10.035
Примечания : Cited References: 52. - This work was partially supported by the Presidium of the Russian Academy of Sciences (Program for Basic Research, Project No. 7.18) and Russian Foundation for Basic Research (Grant No. 09-03-90745-mob_st). Authors are grateful to Prof. N.A. Ustynyuk for useful discussions, Dr. E.A. Shor and Dr. A.M. Shor for giving the data of quantum chemical study.
Предметные рубрики: MOLECULAR-STRUCTURE
ORGANOMETALLIC CHEMISTRY
TRICARBONYL COMPLEXES
UNSATURATED CARBENES
METAL VINYLIDENES
TRANSITION-METALS
ORGANIC-SYNTHESIS
CRYSTAL-STRUCTURE
IRON TRICARBONYL
MANGANESE
Ключевые слова (''Своб.индексиров.''): manganese--iron--carbonyl complexes--heteronuclear vinylidene complexes--intramolecular vinylidene carbonylation--trimethylenemethane complexes
Аннотация: Reactions of Fe-2(CO)(9) with Cp(CO)(2)Mn=C=CHPh (1) and Cp(CO)(PPh3)Mn=C=CHPh (3) gave the heterometallic trimethylenemethane complexes eta(4)-{C[Mn(CO)(2)Cp](CO)CHPh}Fe(CO)(3) (2) and eta(4)-{C[Mn(CO)(PPh3)Cp](CO)CHPh}Fe(CO)(3) (4), respectively. The formation of the benzylideneketene [PhHC=C=C=O] fragment included in complexes 2 and 4 occurs via intramolecular coupling of the carbonyl and vinylidene ligands. The structures of 3 and 4 were determined by single crystal XRD methods. The influence of the nature of the L ligands at the Mn atom on the structural and spectroscopic characteristics of eta(4)-{C[Mn(CO)(L)Cp](CO)CHPh}Fe(CO)(3) (L = CO (2), PPh3 (4)) is considered. According to the VT H-1 and C-13 NMR spectra, complex 2 reversibly transforms in solution into mu-eta(1):eta(1)-vinylidene isomer Cp(CO)(2)MnFe(mu-C=CHPh)(CO)(4) (2a), whereas complex 4 containing the PPh3 ligand is not able to a similar transformation. (C) 2010 Elsevier B.V. All rights reserved.
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13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Antonova A.B., Chudin O.S., Pavlenko N.I., Sokolenko W.A., Rubaylo A.I., Vasiliev A. D., Verpekin V.V., Semeikin O.V.
Заглавие : Chemistry of vinylidene complexes
Место публикации : Russ. Chem. Bull. - NEW YORK: SPRINGER, 2009. - Vol. 58, Is. 5. - С. 955-963. - MAY. - ISSN 1066-5285, DOI 10.1007/s11172-009-0122-3
Примечания : Cited Reference Count: 35. - Гранты: This work was financially supported by the Krasnoyarsk Regional Science Foundation (Grants Nos. 10TS145 and 17G002), the Council on Grants at the President of the Russian Federation (Program for State Support of Leading Scientific Schools, Grant NSh-4137.2006.2), and the Presidium of the Russian Academy of Sciences (Program for Basic Research, Project No. 18.18).Финансирующая организация: Krasnoyarsk Regional Science Foundation [10TS145, 17G002]; Council on Grants at the President of the Russian Federation [NSh-4137.2006.2]; Presidium of the Russian Academy of Sciences [18.18]
Предметные рубрики: RAY CRYSTAL-STRUCTURE
MOLECULAR-STRUCTURE
PHENYLVINYLIDENE LIGANDS
BRIDGED COMPLEXES
TRANSITION-METALS
CARBONYL LIGAND
BINUCLEAR
DERIVATIVES
DINUCLEAR
RHENIUM
Ключевые слова (''Своб.индексиров.''): vinylidene complexes--heterometallic complexes--manganese--rhenium--palladium--platinum--ir and nmr spectroscopy--x-ray diffraction study--heterometallic complexes--ir and nmr spectroscopy--manganese--palladium--platinum--rhenium--vinylidene complexes--x-ray diffraction study
Аннотация: The reactions of Cp(CO)(2)Re=C=CHPh (2) with M(PPh(3))(4) (M = Pd, Pt) gave the mu-vinylidene complexes Cp(CO)(2)RePd(mu-C=CHPh)(PPh(3))(2) (3) and Cp(CO)(2)RePt(mu-C=CHPh)(PPh(3))(2) (1), respectively. The substitution of Ph(2)PCH(2)PPh(2) (dppm) for the PPh(3) ligands in 1 resulted in the formation of Cp(CO)RePt(mu-C(1)=C(2)HPh)(mu-CO)(dppm) (4). The structure of complex 4 has been determined by single-crystal X-ray diffraction analysis. The structural and spectroscopic characteristics of complexes 1, 3, and 4 were compared with the corresponding parameters of the manganese-containing analogs Cp(CO)(2)MnPd(mu-C=CHPh)(PPh(3))(2) (5), Cp(CO)(2)MnPt(mu-C=CHPh)(PPh(3))(2) (6) and Cp(CO)(2)MnPt(mu-C=CHPh)(dppm) (7).
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Chzhan A. V., Orlov V. A., Volochaev M. N.
Заглавие : Interlayer interaction and coercivity of three-layer films obtained bу chemical deposition
Колич.характеристики :5 с
Место публикации : Phys. Met. Metallogr. - 2023. - Vol. 124, Is. 10. - P.961-965. - ISSN 0031918X (ISSN), DOI 10.1134/S0031918X23601804. - ISSN 15556190 (eISSN)
Примечания : Cited References: 21. - We are grateful to S.Ya. Kiparisov for the provided samples
Аннотация: The results of experimental and theoretical studies of the coercivity and the dipole coupling field of the hysteresis loop on the thickness of the nonmagnetic interlayer in magnetic films, which are obtained via chemical deposition, are presented. Using model calculations based on the Landau–Ginzburg equations, the exchange interactions between magnetic layers with the participation of atoms from the nonmagnetic interlayer are studied. The resulting expression for the dipole coupling field describes well the exponential changes in the dipole coupling field as a function of the interlayer thickness in structures with both soft magnetic layers and layers with significantly different values of the coercivity.
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15.

Вид документа : Однотомное издание
Шифр издания :
Автор(ы) : Kim P. D., Turpanov I. A., Stolyar S. V., Yushkov V. I., Khalyapin D. L.
Заглавие : Co/Pt multilayer structures on he crystal MgO and Si substrate as a media for perpendicular magnetic recording
Место публикации : The Physics of Metals and Metallography. - 2006. - Vol. 102, Suppl. 1. - P.S83-S85. - DOI 10.1134/S0031918X06140213
Примечания : Библиогр.: 6
Аннотация: In this work, the crystal structure and hysteretic magnetic properties of equiatomic single-crystal CoPt/MgO films prepared by magnetron sputtering and their modifications after heat treatment are studied. A perpendicular magnetic anisotropy is obtained in annealed films in a film thickness range of 2 d≤16 nm. The correlation between the magnitude of magnetocrystalline anisotropy constant of CoPt films and the order parameter of the L10 superstructure of these alloys is ascertained. The influence of the single-crystal MgO substrate on the structure and magnetic properties of the films of equiatomic CoPt alloys is also investigated.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shapovalov V. V., Shapovalov V. A., Drokina T. V., Vorotynov A. M., Val'kov V. I.
Заглавие : Distribution of cobalt Co2+ ions in single crystals of spinel Li0.5Ga2.5O4
Колич.характеристики :6 с
Место публикации : Phys. Met. Metallogr. - 2024. - Vol. 125, Is. 1. - P.27-32. - ISSN 0031918X (ISSN), DOI 10.1134/S0031918X23602883. - ISSN 15556190 (eISSN)
Примечания : Cited References: 22
Аннотация: The distribution of Co2+ ions over sublattices and structurally nonequivalent positions in the unit cell of the crystal lattice of a single crystal of lithium gallium spinel Li0.5Ga2.5O4 is shown. This distribution determines the properties of both mono- and nanocrystalline substances. The distribution is obtained by a special technology and is manifested in the electron paramagnetic resonance (EPR) spectra. The distribution of Co2+ ions depends on the structural and magnetic nonequivalence. The structural and magnetic nonequivalence causes a multiminimum behavior of the crystal field potential in the unit cells of single crystals at the locations of Co2+ ions. The Co2+ ions are found in complexes with tetrahedral and octahedral oxygen ions. Three types of EPR spectra of Co2+ ions have been found and investigated. The Cotetr2+ spectrum is attributed to the Co2+ ion, which replaces the Ga3+ ion located in a tetrahedral oxygen environment. The spectrum of the Cooct2+ ion located in the crystal field with axial symmetry belongs to the Co2+ ion replacing the Li+ ion located in an octahedral oxygen environment. The spectrum of the Cooct2+ ion located in a low symmetry crystal field belongs to the Co2+ ion replacing the Ga3+ ion located in an octahedral oxygen environment. The nearest cationic environment of the ion creates rhombic distortions due to the different valence numbers of Li+ and Ga3+. The results of studying the angular dependences of the spectra show the presence of four and twelve magnetically nonequivalent positions in the unit cells.
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17.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Drokina T. V., Petrakovskii G. A.
Заглавие : Spin glasses state in zirconolites LnFeTi207 (Ln = Sm, Gd, Dy)
Коллективы : China-Russia Symposium on Advaced Materials and Technologies (12; 2013 ; Nov. 18-22; Kunming, China)
Место публикации : Adv. metals, ceramics and composites: 12th China-Russia Symposium on Advaced Materials and Technologies. - 2013. - Pt. 1. - P.143-146: Proceedings. - ISBN 978-7-5415-7650-5
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18.

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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19.

Вид документа : Статья из журнала
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Автор(ы) : Orlov V. A., Prokopenko V. S., Rudenko R. Y., Orlova I. N.
Заглавие : Effect of mechanical stress on structure of magnetization of three-layer nanosized disks
Место публикации : Phys. Met. Metallogr. - 2020. - Vol. 121, Is. 11. - P.1039-1044. - ISSN 0031918X (ISSN), DOI 10.1134/S0031918X20100075
Примечания : Cited References: 38. - The research was funded by the Russian Foundation for Basic Research (RFBR), i.e., theoretical and numerical calculations by project No. 18-02-00161 and experimental study by project no. 20-02-00696
Аннотация: The contribution of magnetoelastic effects to the effective magnetic anisotropy of a three-layer film nanodisk (nonmagnetic metal/ferromagnet/nonmagnetic metal) was studied. The mechanical stresses at the lateral surface of the disk that are caused by two factors, i.e., unequal thermal expansion of layers and excess surface energy at the layers interfaces, were estimated. The case in which the contribution of magnetoelastic effects to the anisotropy is comparable with those of shape and crystalline anisotropies was discussed. It was shown that the main reason for the change in the local anisotropy field in the vicinity of a nanodisk edge was the mechanical stresses induced by the excess surface energy. The possible application of film nanodisks of nickel with a bilateral golden coating as “nanolancets” for noninvasive cell surgery of tumors was discussed.
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20.

Вид документа : Статья из журнала
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Автор(ы) : Tomilin F. N., Shubin A. A., Kozak V. V., Ivanova D. A., Fedorova N. A., Ol’shevskaya Y. S., Kovaleva A. V., Avramov P. V., Ovchinnikov S. G.
Заглавие : Effect of substitution on magnetic moments of iron and chromium atoms in MAX phases of type (Cr4 – xFex)0.5SiC: Theoretical calculation
Место публикации : Phys. Met. Metallogr. - 2022. - Vol. 123, Is. 7. - P.640-644. - ISSN 0031918X (ISSN), DOI 10.1134/S0031918X22070195
Примечания : Cited References: 25. - The study is supported by the Russian Science Foundation (project no. 21-12-00226) and by the Interagency Supercomputer Center of the Russian Academy of Sciences (MVS-100K and MVS-10P)
Аннотация: MAX phases are a family of ternary layered compounds with formal stoichiometry M2AX and have a layered hexagonal structure. Calculations with the B3LYP density functional show that, by varying the ratio between the chromium and iron in the MAX phase (Cr4 – xFex)0.5SiC, it is possible to change the lattice parameters and the magnetic moment on metal atoms. In this phase, a partial substitution of one metal for the other can be considered a technique of intended variation of their magnetic properties.
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