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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Shinkorenko A. S., Zinenko V. I., Pavlovskii M. S.
Заглавие : Ab initio investigation of physical properties and phase diagram of magnetic tetraborate crystals M+2B4O7
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.P20. - P.354. - ISBN 978-5-9500855-7-4 (Шифр В33/E12-125657784)
Примечания : Cited References: 4
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Pavlovskii M. S., Shinkorenko A. S., Zinenko V. I.
Заглавие : Band structure, lattice dynamics and magnetoelectric properties of double perovskite La2CuTiO6
Коллективы : Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : VI Euro-Asian Symposium "Trends in MAGnetism" (EASTMAG-2016): abstracts/ ed.: O. A. Maksimova, R. D. Ivantsov. - Krasnoyarsk: KIP RAS SB, 2016. - Ст.P3.17. - P.201. - ISBN 978-5-904603-06-9 (Шифр -478014040)
Ключевые слова (''Своб.индексиров.''): lattice dynamics--magnetoelectrics
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Andryushin N. D., Zinenko V. I., Pavlovskii M. S., Shinkorenko A. S.
Заглавие : Calculation and Comparison of Electronic, Vibrational, Polarization, and Magnetic Properties of Double Perovskites CaMnTi2O6 and CaFeTi2O6
Место публикации : J. Exp. Theor. Phys. - 2019. - Vol. 129, Is. 6. - P.1036-1044. - ISSN 10637761 (ISSN), DOI 10.1134/S1063776119110013
Примечания : Cited References: 18. - This work was supported by the Russian Foundation for Basic Research (project no. 18-02-00130-a)
Аннотация: Vibrational, polarization, magnetic, and electronic properties of double perovskites CaMnTi2O6 and CaFeTi2O6 with a rare type of “column” ordering of divalent metal cations have been calculated based on the density functional theory. Analysis of the crystal lattice dynamics for paraelectric phase P42/nmc of both compounds has revealed that ferroelectric instability exists only in CaMnTi2O6. It is found that the structure distortion of the paraphrase of CaMnTi2O6 in the eigenvector of the unstable polar mode leads to a structure with the P42/nmc space group. The calculated spontaneous polarization for the ferroelectric phase of CaMnTi2O6 is Ps = 25 μC/cm2. The spin-polarization calculations have shown that the ground state is ferromagnetic in the CaFeTi2O6 crystal and antiferromagnetic in the CaMnTi2O6 crystal. The exchange interaction constants have been calculated using the Heisenberg model and the mean field approximation; the phase transition temperature for each compound has been estimated.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pavlovskii M. S., Shinkorenko A. S., Zinenko V. I.
Заглавие : Calculation of lattice dynamics, elastic and dielectric properties of γ-BiB3O6 and δ-BiB3O6
Коллективы : Council on Grants from the President of the Russian Federation for Support of the "Leading Scientific Schools" [NSh-924.2014.2]
Место публикации : Phys. Solid State: MAIK Nauka-Interperiodica / Springer, 2015. - Vol. 57, Is. 4. - P.675-682. - ISSN 1063, DOI 10.1134/S1063783415040241. - ISSN 10906460(eISSN)
Примечания : Cited References:14. - This study was supported by the Council on Grants from the President of the Russian Federation for Support of the "Leading Scientific Schools" (grant no. NSh-924.2014.2).
Предметные рубрики: BISMUTH BORATE BiB3O6
OPTICAL-PROPERTIES
CRYSTAL
RAMAN
Аннотация: The crystal lattice vibration frequencies, densities of phonon states, elastic moduli, and high-frequency permittivities have been calculated in terms of the density functional theory method for two polymorphs γ-BiB3O6 and δ-BiB3O6. Based on the calculated densities of phonon states, the temperature dependences of the free energies of two considered bismuth triborate modifications have been constructed, and the temperature of the phase transition between these modifications has been determined (1100 K). The structure of a possible nonpolar praphase of δ-BiB3O6 has been proposed. The polarization of δ-BiB3O6 has been estimated as 131 μC/cm2.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shinkorenko A. S., Pavlovskii M. S., Zinenko V. I.
Заглавие : Calculation of the electronic structure, lattice dynamics, and optical and magnetic properties of europium tetraborate EuB4O7
Место публикации : Phys. Solid State: Maik Nauka-Interperiodica Publishing, 2016. - Vol. 58, Is. 11. - P.2300-2306. - ISSN 10637834 (ISSN), DOI 10.1134/S1063783416110329
Примечания : Cited References: 20
Аннотация: The electronic band structure, lattice vibration frequencies, and optical and magnetic properties of EuB4O7 crystal with α-SrB4O7-type structure are calculated within the density functional method. It is found that this compound is a dielectric with a band gap of the order of 4 eV. It is found that the ground state of this crystal is the state with ferromagnetic ordering of Eu2+ spins. Exchange interaction constants are calculated; the ferromagnetic ordering temperature is estimated within the molecular field approximation (Tc ≈ 1 K). The EuB4O7 compound is a magnetic pyroelectric and, hence, can exhibit magnetoelectric properties. The calculated polarization change during ferromagnetic ordering of this crystal is 3973 μC/m2. © 2016, Pleiades Publishing, Ltd.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Shinkorenko A. S., Zinenko V. I., Pavlovsky M. S.
Заглавие : Calculation of the electronic structure, lattice dynamics, optical and magnetic properties of the tetraborate crystal EuB4O7
Коллективы : Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : VI Euro-Asian Symposium "Trends in MAGnetism" (EASTMAG-2016): abstracts/ ed.: O. A. Maksimova, R. D. Ivantsov. - Krasnoyarsk: KIP RAS SB, 2016. - Ст.P1.35. - P.96. - ISBN 978-5-904603-06-9 (Шифр -478014040)
Примечания : References: 3
Ключевые слова (''Своб.индексиров.''): optical properties--magnetic properties
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pavlovskiy M. S., Zinenko V. I., Shinkorenko A. S.
Заглавие : Effect of a rare-earth ion on the structural instability in RFe3(BO3)4 crystals
Коллективы : Russian Science Foundation [17-72-10122]
Место публикации : JETP Letters. - 2018. - Vol. 108, Is. 2. - P.116-120. - ISSN 0021-3640, DOI 10.1134/S0021364018140114. - ISSN 1090-6487(eISSN)
Примечания : Cited References: 17. - This work was supported by the Russian Science Foundation (project no. 17-72-10122).
Предметные рубрики: Iron
GdFe3(BO3)4
Аннотация: The dynamics of the crystal lattice of RFe3(BO3)4 (R = Pr, Nd, Sm, Gd, Tb, Dy, and Ho) compounds in the high-symmetry R32 phase has been calculated. Significant changes in spectra of compounds with various rare-earth ions have been obtained only near the edge Λ point of the Brillouin zone (qΛ = 1/3(−2b1 + b2 + b3, where b1, b2, and b3 are the reciprocal lattice vectors) for acoustic oscillation branches. A decrease in the frequency of an acoustic mode at the point Λ has been revealed in all studied compounds. This frequency depends on the type of rare-earth ion and decreases from a compound with Pr to a compound with Ho down to imaginary values. Such a behavior of the frequency of the unstable acoustic mode is in good agreement with experimental data on the dependence of the temperature of the R32 → P3121 structural phase transition on the type of rare-earth ion in ferroborates.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zamkova N. G., Zinenko V. I., Shinkorenko A. S.
Заглавие : Effect of Ca 2+ ion substitution by the trivalent ions (Sc 3+, In 3+, La 3+, Bi 3+) on the ferroelectric instability in orthorhombic CaTiO3
Место публикации : Ferroelectrics: Special Issue: Professor Wolfgang Kleemann in honor of his 70th birthday: Taylor & Francis, 2012. - Vol. 426. - P.132-138. - ISSN 0015-0193, DOI 10.1080/00150193.2012.671657. - ISSN 1563-5112
Примечания : Cited References: 9. - This work was supported by the Russian Foundation for Basic Research (project no. 09-02-00067)
Ключевые слова (''Своб.индексиров.''): ferroelectric--polarization--lattice dynamics
Аннотация: Vibration frequencies of instable ferroelectric modes, as well as dependencies of crystal energy on ion's displacement amplitudes of these modes in doped compounds Ca1–x A x Ti1–x/4□ x /4O3 (space group Pbmn) with А–Sc3+, In3+, La3+, Bi3+ (□–vacancy) have been calculated in the framework of generalized nonparametric Gordon–Kim model. To compensate excessive positive charge the vacancies were considered to be at Ti4+ sites. Calculations were carried out in the «average» crystal approximation for the impurity concentration x = 0.25. For this purpose 40 atoms’ supercell sets with the different ordering of the heterovalent ions Ca2+ and impurity А3+ have been considered. Every type of impurity has been found to induce ferroelectric instability in doped compounds.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zinenko V. I., Pavlovskii M. S., Shinkorenko A. S.
Заглавие : Electronic structure, lattice dynamics, and magnetoelectric properties of double perovskite La2CuTiO6
Место публикации : Phys. Solid State: Maik Nauka-Interperiodica Publishing, 2016. - Vol. 58, Is. 11. - С. 2294-2299. - ISSN 10637834 (ISSN), DOI 10.1134/S1063783416110408
Примечания : Cited References: 14
Аннотация: The results of ab initio calculations of the electronic structure, vibrational properties, and the magnetoelectric effect in the La2CuTiO6 crystal with double perovskite structure are presented. The lattice dynamics calculation shows the presence of unstable modes in the phonon spectrum of the high-symmetry cubic phase with space group Fm3m. Condensation of two most unstable modes belonging to the center and the boundary point X of the Brillouin zone leads to the formation of a nonpolar stable phase with space group P21/n. The calculation taking into account spin polarization shows that the magnetic ground state is E*-type antiferromagnetic with doubled magnetic cell and with the two spin-up and two spin-down configuration of magnetic moments of copper ions along the [010] crystallographic direction. Such ordering of magnetic moments leads to polar space group and polarization formation. The polarization magnitude is estimated as 71 μC/m2. © 2016, Pleiades Publishing, Ltd.
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10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Shinkorenko A. S., Zinenko V. I., Pavlovskii M. S.
Заглавие : Electronic structure, magnetic, optical and polarization properties of the multiferroic CaMnTi2O6 by first principles
Коллективы : Joint Russia/CIS/Baltic/Japan Symposium on Ferroelectricity, Young scientists school on the spectroscopic, Физико-технический институт им. А.Ф. Иоффе РАН, Санкт-Петербургский политехнический университет им. Петра Великого
Место публикации : Joint 14th Rus./CIS/Baltic/Japan Symp. on Ferroelectricity (RCBJSF)/ Young sci. school on the spect. studies of critical dynamics at struct. phase trans.: Abstract book/ org. comm. A. N. Vtyurin ; progr. comm. I. N. Flerov. - 2018. - P.148. - ISBN 978-5-9651-1144-2
Примечания : Cited References:
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11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shinkorenko A. S., Zinenko V. I., Pavlovskii M. S.
Заглавие : Electronic structure, optical properties, and pressure behavior of the CdB4O7 and HgB4O7 compounds
Место публикации : Phys. Solid State. - 2018. - Vol. 60, Is. 9. - P.1704-1711. - ISSN 10637834 (ISSN), DOI 10.1134/S1063783418090305
Примечания : Cited References: 23. - This study was supported by the Russian Foundation for Basic Research, project no. 16-32-00373mol_a on the equipment of the Center of Collective Use “Complex for Simulation and Data Processing for Mega-Science Facilities,” National Research Center “Kurchatov Institute.”
Аннотация: Ab initio calculations of the structural, electronic, and optical properties of the CdB4O7 and HgB4O7 tetraborate compounds in three structural modifications with the Pbca, Cmcm, and Pmn21 symmetry have been performed in the framework of the density functional theory using the VASP package. The calculations of the electronic band structure showed that these compounds in all the investigated modifications are dielectrics with a band gap of 2–4 eV. The calculation of the structural properties of the tetraborates under pressure showed that the phase transition between the Pbca and Pmn21 structures in cadmium and mercury tetraborates occurs under pressures of 4.8 and 4.7 GPa, respectively.
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12.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shinkorenko A. S.
Заглавие : Erratum to: Magnetic properties of Fe4BO7 and Mn4BO7 tetraborates in three structure types
Место публикации : JETP Lett. - 2022. - Vol. 116, Is. 10. - P.759-759. - ISSN 00213640 (ISSN), DOI 10.1134/S0021364022400028. - ISSN 10906487 (eISSN)
Аннотация: The Funding section should read as follows: “The study was supported by the Russian Science Foundation, project no. 22-22-20024, https://rscf.ru/project/22-22-20024/, Krasnoyarsk, Krasnoyarsk Regional Fund of Science.” The original article can be found online at https://doi.org/10.1134/S0021364022601786.
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13.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Andryushin N. D., Zinenko V. I., Pavlovskiy M. S., Shinkorenko A. S.
Заглавие : First-principles calculations of structural and magnetic properties of CaFeTi2O6 and CaMnTi2O6
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.P21. - P.355. - ISBN 978-5-9500855-7-4 (Шифр В33/E12-125657784)
Примечания : Cited References: 4
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14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zinenko V. I., Shinkorenko A. S.
Заглавие : Lattice dynamics and phase transitions in a crystal Ba2ZnTeO6
Место публикации : Phys. Solid State. - 2022. - Vol. 64, Is. 12. - P.1986-1992. - ISSN 10637834 (ISSN), DOI 10.21883/PSS.2022.12.54395.445. - ISSN 10906460 (eISSN)
Примечания : Cited References: 12. - The calculations were performed using the computer resources ”Integrated simulation and processing of data of mega-class scientific research units” of National Research Centre” Kurchatov Institute“ (http://ckp.urcki.ru)
Аннотация: The lattice dynamics of Ba2ZnTeO6 double perovskite in three phases has been studied. Vibrational spectra and dynamic charges are calculated. In the rhomobohedral phase R3¯m, soft modes were found; after their condensation, the C2/m phase was obtained, which agrees with the experiment. An assessment was made of the dependence of the enthalpy of different phases on pressure; it showed that the monoclinic phase is more favorable at 0 pressure, but as the pressure increases to 2.9 GPa, the cubic phase Fm3¯m becomes advantageous.
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15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shinkorenko A. S., Zinenko V. I., Pavlovskii M. S.
Заглавие : Magnetic, electronic, and optical properties of the tetraborates NiB4O7 and CoB4O7 in three structural modifications
Коллективы : Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [18-32-00919 mol_a]
Место публикации : Phys. Solid State. - 2021. - Vol. 63, Is. 3. - P.468-476. - ISSN 1063-7834, DOI 10.1134/S1063783421030173. - ISSN 1090-6460(eISSN)
Примечания : Cited References: 22. - This study was supported by the Russian Foundation for Basic Research, project no. 18-32-00919 mol_a
Аннотация: The physical properties of the NiB4O7 and CoB4O7 tetraborate compounds in three structural modifications with the sp. gr. Pbca, Cmcm, and P6522 have been calculated using the density functional theory in the VASP software package. The pressure dependences of the enthalpy of the compounds in the investigated structural modifications have been calculated. The calculated electron densities of states and band structures showed that the compounds under study in all the considered modifications are dielectrics with a band gap of 3–4 eV. The calculation of the magnetic exchange constants in the Heisenberg model have shown qualitative agreement with the experiment.
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16.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pavlovskiy M. S., Shaykhutdinov K. A., Wu L. S., Ehlers G., Temerov V. L., Gudim I. A., Shinkorenko A. S., Podlesnyak A.
Заглавие : Observation of soft phonon mode in TbFe3(BO3)4 by inelastic neutron scattering
Коллективы : Laboratory Directed Research and Development Program of Oak Ridge National Laboratory; RFBR, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund [16-42-243039]
Место публикации : Phys. Rev. B. - 2018. - Vol. 97, Is. 5. - Ст.054313. - ISSN 2469-9950, DOI 10.1103/PhysRevB.97.054313. - ISSN 2469-9969(eISSN)
Примечания : Cited References:40. - This research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by Oak Ridge National Laboratory. L.S.W. was supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US DOE. The work was funded by RFBR, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund according to Research Project No. 16-42-243039.
Предметные рубрики: STRUCTURAL PHASE-TRANSITIONS
SINGLE-CRYSTAL
SPECTROSCOPY
Аннотация: The phonon dispersion in terbium iron borate TbFe3(BO3)4 has been measured by inelastic neutron scattering in a temperature range 180˂T˂350 K through the displacive structural transition at TS=192.5K and studied by ab initio calculations. Significant, but not complete, softening of the transverse acoustic (TA) branch has been observed at the corner of the Brillouin zone (Λ point) at temperatures T⪆TS, in full agreement with theoretical calculations. The TA soft mode undergoes considerable broadening at the Λ point near the transition temperature that can be attributed to the anharmonic interference between transverse acoustic and optical modes.
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17.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Draganyuk O. N., Shinkorenko A. S., Wiedwald U., Ovchinnikov S. G., Farle M.
Заглавие : The effect of composition and pressure on phase stability and properties of magnetic M2AX (M = Mn, Fe; A=Al, Ga, Si, Ge; X=C, N) phases
Коллективы : International workshop on functional MAX-materials, Kirensky Institute of Physics, Siberian Federal Univercity
Место публикации : International workshop on the properties of functional MAX-materials (2nd FunMax): book of abstracts/ org. com. M. Farle [et al.]. - 2021. - P.24
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18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Draganyuk O. N., Shinkorenko A. S., Wiedwald, Ulf, Ovchinnikov S. G., Farle M.
Заглавие : The effect of the composition and pressure on the phase stability and electronic, magnetic, and elastic properties of M2AX (M = Mn, Fe; A = Al, Ga, Si, Ge; X = C, N) phases
Коллективы : Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR); Government of Krasnoyarsk Territory; Krasnoyarsk Regional Fund of Science [20-42-240004]; Government of the Russian Federation [075-152019-1886]; Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)German Research Foundation (DFG) [405553726 -TRR 270]
Место публикации : Phys. Chem. Chem. Phys. - 2021. - Vol. 23, Is. 46. - P.26376-26384. - ISSN 1463-9076, DOI 10.1039/d1cp03427h. - ISSN 1463-9084(eISSN)
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 no. 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'' and by the Government of the Russian Federation (agreement no. 075-152019-1886). 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).U.W.and M. F. also thank the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) -Project-ID 405553726 -TRR 270 for funding
Предметные рубрики: MAX PHASE
Аннотация: The magnetic properties of M2AX (M = Mn, Fe; A = Al, Ga, Si, Ge; X = C, N) phases were studied within DFT-GGA. The magnetic electronic ground state is determined. The investigation of the 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. As the result of such an approach, we have found one stable compound (Mn2GaC), and seven metastable ones. It is shown that several metastable MAX phases (Mn2AlC, Fe2GaC, Mn2GeC, and Mn2GeN) become stable at a small applied pressure (1.5–7 GPa). The mechanical, electronic and elastic properties of metastable MAX phases are studied.
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19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Shinkorenko A. S.
Заглавие : The magnetic properties of Fe4BO7 and Mn4BO7 tetraborates in three structural types
Место публикации : JETP Letters. - 2022. - Vol. 116, Is. 6. - P.378-384. - ISSN 00213640 (ISSN), DOI 10.1134/S0021364022601786
Примечания : Cited References: 15. - The study was supported by the Russian Science Foundation grant # 22-22-20024, https://rscf.ru/project/22-22-20024/. The calculations were performed with the computer resourses of "Complex modeling and data processing research installations of mega-class" National Research Center "Kurchatovsky Inctitute" (http://ckp.urcki.ru)
Аннотация: The crystal structure and magnetic properties of Fe4BO7 and Mn4BO7 tetraborates have been studied within DFT-GGA. The tetraborates can be found in several possible structural modifications. We considered here three of them, namely Pbca (α-ZnB4O7), Cmcm (β-ZnB4O7 structural type) and P6522 (γ-NiB4O7 structural type). The possible magnetic orderings in three structural types are described within group-theoretical analysis. The following DFT calculations allow find the lowest energy magnetic structure for Fe4BO7 and Mn4BO7 in three structural types. The total energy of tetraborates in three structural types was compared with and without taking into account of the spin-polarization. It was found that in non-spin-polarized case Mn4BO7 and Fe4BO7 have α-ZnB4O7 and γ-NiB4O7 structural types as lowest energy structure, correspondingly. However, taking into account magnetic structure results in the anitiferromagnetic α-ZnB4O7 phase appears to be the ground state for both tetraborates. The pressure behavior of enthalpy of Fe4BO7 and Mn4BO7 tetraborates were studied. We obtained that the applied pressure results in the arising of β-ZnB4O7 structural type as the lowest energy structure under pressure.
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20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zinenko V. I., Pavlovskii M. S., Zaitzev A. I., Krylov A. S., Shinkorenko A. S.
Заглавие : Vibrational spectra and elastic piezoelectric and polarization properties of the α-SrB4O7 crystal
Место публикации : J. Exp. Theor. Phys.: MAIK Nauka-Interperiodica / Springer, 2012. - Vol. 115, Is. 3. - P.455-461. - ISSN 1063-7761, DOI 10.1134/S1063776112080195
Примечания : Cited References: 17. - This work was supported by the Council of the President of the Russian Federation for Support of Young Scientists and Leading Scientific Schools (project no. NSh.4828.12.2).
Предметные рубрики: STRONTIUM TETRABORATE
SRB4O7
Аннотация: The crystal lattice vibrational frequencies in the center of the Brillouin zone have been determined with the Raman spectroscopy method. The lattice vibrational frequencies, the phonon density of states, elastic and piezoelectric moduli, Born dynamic charges, and high-frequency dielectric constant have been calculated using the density functional method. All calculated quantities have been compared to the experimental data. A model of a nonpolar paraelectric phase for this compound, as well as a mechanism of the formation of domain in it, has been proposed. The polarization in the experimentally observed polar phase has been calculated.
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