Библиотека института физики им. Л.В. Киренского СО РАН

Главная

Базы данных

Труды сотрудников ИФ СО РАН - результаты поиска

Вид поиска

Каталог книг и брошюр библиотеки ИФ СО РАН

Каталог журналов библиотеки ИФ СО РАН

Труды сотрудников ИФ СО РАН

Область поиска

в найденном

Найдено в других БД:

Каталог книг и брошюр библиотеки ИФ СО РАН (7)

Каталог журналов библиотеки ИФ СО РАН (1)

Формат представления найденных документов:
полный	информационный	краткий

Отсортировать найденные документы по:
автору	заглавию	году издания	типу документа

Поисковый запрос: (<.>K=Calculations<.>)

Общее количество найденных документов : 123
Показаны документы с 1 по 20

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ruseikina A. V., Chernyshev V. A., Velikanov D. A., Aleksandrovsky A. S., Shestakov N. P., Molokeev M. S., Grigoriev M. V., Andreev O. V., Garmonov A. A., Matigorov A. V., Melnikova L. V., Kislitsyn A. A., Volkova S. S.
Заглавие : Regularities of the property changes in the compounds EuLnCuS3 (Ln = La-Lu)
Место публикации : J. Alloys Compd. - 2021. - Vol. 874. - Ст.159968. - ISSN 09258388 (ISSN), DOI 10.1016/j.jallcom.2021.159968
Примечания : Cited References: 102. - The work was supported by the Ministry of Science and Higher Education of the Russian Federation under Project No. FEUZ-2020-0054 ; by the " YMNIK " program research project No. 14977GY/2019; by the Ministry of Science and Higher Education of the Russian Federation under project RFMEFI59420X0019
Аннотация: This work contains the results of complex experimental research of the compounds EuLnCuS3 (Ln = La-Lu) enhanced by the DFT calculations. It is aimed at the data replenishment with particular attention to the revelation of regularities in the property changes, in order to extend the potential applicability of the materials of the selected chemical class. The ab initio calculations of the fundamental vibrational modes of the crystal structures were in good agreement with experimental results. The wavenumbers and types of the modes were determined, and the degree of the ion participation in the modes was also estimated. The elastic properties of the compounds were calculated. The compounds were found out to be IR-transparent in the range of 4000–400 cm–1. The estimated microhardness of the compounds is in the range of 2.68–3.60 GPa. According to the DSC data, the reversible polymorphous transitions were manifested in the compounds EuLnCuS3 (Ln = Sm, Gd-Lu): for EuSmCuS3 Tα↔β = 1437 K, ΔНα↔β = 7.0 kJ·mol-1, Tβ↔γ = 1453 K, ΔНβ↔γ = 2.6 kJ·mol-1; for EuTbCuS3 Tα↔β = 1478 K, ΔНα↔β = 1.6 kJ·mol-1, Tβ↔γ = 1516 K, ΔНβ↔γ = 0.9 kJ·mol-1, Tγ↔δ = 1548 K, ΔНγ↔δ = 1.6 kJ·mol-1; for EuTmCuS3 Tα↔β = 1543 K, Tβ↔γ = 1593 K, Tγ↔δ = 1620 K; for EuYbCuS3 Tα↔β = 1513 K, Tβ↔γ = 1564 K, Tγ↔δ = 1594 K; for EuLuCuS3 Tα↔β = 1549 K, Tβ↔γ = 1601 K, Tγ↔δ = 1628 K. In the EuLnCuS3 series, the transition into either ferro- or ferrimagnetic states occurred in the narrow temperature range from 2 to 5 K. The tetrad effect in the changes of incongruent melting temperature and microhardness conditioned on rLn3+ as well as influencing of phenomenon of crystallochemical contraction were observed. For delimiting between space groups Cmcm and Pnma in the compounds ALnCuS3, the use of the tolerance factor t’ = IR(A)·IR(C) + a×IR(B)2 was verified.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Krylova S. N., Gudim I. A., Aleksandrovsky A. S., Vtyurin A. N., Krylov A. S.
Заглавие : Electronic band structures of NdFe3(BO3)4 and NdGa3(BO3)4 crystals: ab initio calculations
Коллективы : Russian Foundation for Basic Research GrantRussian Foundation for Basic Research (RFBR) [20-42-240009]
Место публикации : Ferroelectrics. - 2021. - Vol. 575, Is. 1. - P.11-17. - ISSN 0015-0193, DOI 10.1080/00150193.2021.1888219. - ISSN 1563-5112(eISSN)
Примечания : Cited References: 27. - This work was supported by the Russian Foundation for Basic Research Grant No. 20-42-240009
Предметные рубрики: HOFE3(BO3)4
TEMPERATURE
SPECTRA
GROWTH
Аннотация: NdFe3(BO3)4 and NdGa3(BO3)4 crystals are of great interest due to their physical properties. For example, NdFe3(BO3)4 crystal demonstrates magnetodielectric and magnetopiezoelectric effects, and NdGa3(BO3)4 crystal possesses luminescent and nonlinear optical properties. In this work, the properties of these materials are calculated by the plane-wave pseudo-potential method based on density functional theory. The structures of the crystals are optimized. The electronic structure of NdFe3(BO3)4 and NdGa3(BO3)4 are calculated.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Oreshonkov A. S., Denisenko Y. G.
Заглавие : Structural features of Y2O2SO4 via DFT calculations of electronic and vibrational properties
Место публикации : Materials. - 2021. - Vol. 14, Is. 12. - Ст.3246. - ISSN 19961944 (ISSN), DOI 10.3390/ma14123246
Примечания : Cited References: 44
Аннотация: The traditional way for determination of molecular groups structure in crystals is the X-Ray diffraction analysis and it is based on an estimation of the interatomic distances. Here, we report the analysis of structural units in Y2O2SO4 using density functional theory calculations of electronic properties, lattice dynamics and experimental vibrational spectroscopy. The Y2O2SO4 powder was successfully synthesized by decomposition of Y2(SO4)3 at high temperature. According to the electronic band structure calculations, yttrium oxysulfate is a dielectric material. The difference between the oxygen–sulfur and oxygen–yttrium bond nature in Y2O2OS4 was shown based on partial density of states calculations. Vibrational modes of sulfur ions and [Y2O22+] chains were obtained theoretically and corresponding spectral lines observed in experimental Infrared and Raman spectra.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Rakhmatullin A., Molokeev M. S., King G., Polovov I. B., Maksimtsev K. V., Chesneau E., Suard E., Bakirov R., Simko F., Bessada C., Allix M.
Заглавие : Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study
Место публикации : Inorg. Chem. - 2021. - Vol. 60, Is. 8. - P.6016-6026. - ISSN 00201669 (ISSN), DOI 10.1021/acs.inorgchem.1c00485
Примечания : Cited References: 43. - For DFT calculations, we thank the “Centre de Calcul Scientifique en region Centre” (Orléans, France). We acknowledge the Interface, Confinement, Materials and Nanostructures (Orléans, France) for access to their transmission electron microscope. Financial support from the IR-RMN-THC Fr3050 CNRS for conducting the research is gratefully acknowledged. This study was also financially supported by VEGA-2/0060/18 and ITMS project (code 313021T081, Research & Innovation Operational Programme funded by the ERDF). We thank also Dr. F. Vivet, Dr. F. Fayon, and Dr. D. Massiot for useful discussions
Аннотация: The crystal structures of three polymorphs of Rb3ScF6 have been determined through a combination of synchrotron, laboratory X-ray, and neutron powder diffraction, electron diffraction, and multinuclear high-field solid-state NMR studies. The room temperature (RT; α) and medium-temperature (β) structures are tetragonal, with space groups I41/a (Z = 80) and I4/m (Z = 10) and lattice parameters a = 20.2561(4) Å, c = 36.5160(0) Å and a = 14.4093(2) Å, c = 9.2015(1) Å at RT and 187 °C, respectively. The high-temperature (γ) structure is cubic space group Fm3̅m (Z = 4) with a = 9.1944(1) Å at 250 °C. The temperatures of the phase transitions were measured at 141 and 201 °C. The three α, β, and γ Rb3ScF6 phases are isostructural with the α, β, and δ forms of the potassium cryolite. Detailed structural characterizations were performed by density functional theory as well as NMR. In the case of the β polymorph, the dynamic rotations of the ScF6 octahedra of both Sc crystallographic sites have been detailed.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Yelisseyev A., Lobanov S., Molokeev M. S., Zhang S., Pugachev A., Lin Z., Vedenyapin V., Kurus A., Khamoyam A., Isaenko L.
Заглавие : A New Nonlinear Optical Selenide Crystal AgLiGa2Se4 with Good Comprehensive Performance in Mid-Infrared Region
Место публикации : Adv. Opt. Mater. - 2021. - Vol. 9, Is. 5. - Ст.2001856. - ISSN 21951071 (ISSN), DOI 10.1002/adom.202001856
Примечания : Cited References: 32. - Crystal growth and investigation of physical properties were supported by Russian Science Foundation, Russia (#19‐12‐00085). Spectroscopic data were obtained at the Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, Russia; Ministry of Science and Higher Education, Russia (performed on a state assignment). The work on first‐principles calculations also supported by National Science Foundation in China (No.51872297) and Fujian Institute of Innovation (FJCXY18010201) in Chinese Academy of Sciences
Аннотация: Mid‐infrared (mid‐IR) nonlinear optical (NLO) crystals are indispensable for the mid‐IR lasers generation with tunable wavelengths from 3 to 20 µm. AgGaSe2 is a commercial mid‐IR NLO crystal with the highest figures of merit, but suffers low laser damage threshold (LDT). To achieve the balance of optical transmission, NLO effect, and LDT, it is proposed to molecularly modify the AgGaSe2 structure by introducing the [LiSe4] tetrahedra, and successfully grow large crystals of a new selenide AgLiGa2Se4. The replacement of half of the heavy Ag+ cations with light Li+ increases the band gap to 2.2 eV (vs. 1.7 eV in AgGaSe2). The LDT value in AgLiGa2Se4 increases five times compared to that in AgGaSe2, while keeping a relatively large NLO susceptibility of 26 pm V−1. Moreover, the thermal expansion coefficients in AgLiGa2Se4 are approximately two times lower in absolute value compared with AgGaSe2, which is beneficial to the large crystal growth. All these advantages would make AgLiGa2Se4 a new promising NLO crystal for mid‐IR laser applications.
Смотреть статью,
Scopus,
WOS
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ruseikina A. V., Molokeev M. S., Chernyshev V. А., Aleksandrovsky A. S., Krylov A. S., Krylova S. N., Velikanov D. A., Grigoriev M. V., Maximov N. G., Shestakov N. P., Garmonov A. A., Matigorov A. V., Tarasov A. S., Rautskii M. V., Khritokhin N. А., Melnikova L. V., Tretyakov N. Y.
Заглавие : Synthesis, structure, and properties of EuScCuS3 and SrScCuS3
Место публикации : J. Solid State Chem. - 2021. - Vol. 296. - Ст.121926. - ISSN 00224596 (ISSN), DOI 10.1016/j.jssc.2020.121926
Примечания : Cited References: 72. - The work was supported by the Ministry of Science and Higher Education of the Russian Federation under Project No. FEUZ-2020-0054; by RFBR Grant 18-02-00754 ; by the “UMNIK” program research project № 14977GY/2019; by the Ministry of Science and Higher Education of the Russian Federation (contract no. 05.594.21.0019 , unique identification number RFMEFI59420X0019). Maxim S. Molokeev, Anton S. Tarasov and Mikhail V. Rautskii acknowledge additional funding from Research Grant No. 075-15-2019-1886 from the Government of the Russian Federation. The subset research was performed in Research Resource Center “Natural Resource Management and Physico-Chemical Research.” The use of equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center « Krasnoyarsk Science Center SB RAS» is acknowledged
Аннотация: The crystal structures of the first-synthesized compound EuScCuS3 and previously known SrScCuS3 are refined by Rietveld analysis of X-ray powder diffraction data. The structures are found to belong to orthorhombic crystal system, space group Cmcm, structural type KZrCuS3, with a = 3.83413(3) Å, b = 12.8625(1) Å, c = 9.72654(8) Å (SrScCuS3) and a = 3.83066(8) Å, b = 12.7721(3) Å, c = 9.7297(2) Å (EuScCuS3). The temperatures and enthalpies of incongruent melting are the following: Тm = 1524.5 К, ΔHm = 21.6 kJ•mol−1 (SrScCuS3), and Тm = 1531.6 К, ΔHm = 26.1 kJ•mol−1 (EuScCuS3). Ab initio calculations of the crystal structure and phonon spectrum of the compounds were performed. The types and wavenumbers of fundamental modes were determined and the involvement of ions participating in the IR and Raman modes was assessed. The experimental IR and Raman spectra were interpreted. EuScCuS3 manifests a ferromagnetic transition at 6.4 K. The SrScCuS3 compound is diamagnetic. The optical band gaps were found to be 1.63 eV (EuScCuS3) and 2.24 eV (SrScCuS3) from the diffuse reflectance spectra. The latter value is in good agreement with that calculated by the DFT method. The narrower band gap of EuScCuS3 is explained by the presence of 4f-5d transition in Eu2+ ion that indicates a possibility to control the band gap of the chalcogenides by the inclusion of Eu. The activation energy of crystal structure defects, being the source of additional absorption in the NIR spectral range, was found to be 0.29 eV.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S.
Заглавие : The magnetic, electronic, optical, and structural properties of the AB2O4 (A = Mn, Fe, Co; B = Al, Ga, In) spinels: Ab initio study
Место публикации : J. Magn. Magn. Mater. - 2021. - Vol. 533. - Ст.168015. - ISSN 03048853 (ISSN), DOI 10.1016/j.jmmm.2021.168015
Примечания : Cited References: 38. - 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 effect of cation composition on the magnetic, electronic, optical, and structural properties of the spinel oxides AB2O4 (A = Fe, Mn, Co; B = Al, Ga, In) were studied within DFT-GGA + U approximation. The spinels were considered both in the normal and inverse structure. FeB2O4 (B = Al, Ga, In) spinels have an inverse structure, whereas AB2O4 (A = Mn, Co; B = Al, Ga, In) prefer a normal structure. We find that the studied spinels are antiferromagnetic materials with the composition-dependent bandgap. The bandgap width is determined by the minimum of the conductive s-band formed by B-site cations states and can be increased by the applied pressure. The microscopic mechanisms of the relationship between composition, structural and electronic properties are analyzed. The ability to manipulate the structural, electronic, and optical properties is attributed to the different s-orbital energies and sizes of the B-site cations.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Kovaleva E. A., Sokolov A. Е., Visotin M. A., Lin C. R., Ovchinnikov S. G.
Заглавие : Trimetallic magnetite-Ti-Au nanoparticle formation: A theoretical approach
Место публикации : Mater. Chem. Phys. - 2021. - Vol. 271. - Ст.124847. - ISSN 02540584 (ISSN), DOI 10.1016/j.matchemphys.2021.124847
Примечания : Cited References: 46. - The reported study was funded by Joint Research Project of Russian Foundation for Basic Research # 19-52-52002 and Ministry of Science and Technology, Taiwan MOST # 109-2112-M-153-003 and # 108-2923-M-153-001-MY3
Аннотация: Geometric, electronic and magnetic structure of planar slabs consisting of magnetite Fe3O4, titanium and gold layers are investigated by DFT-GGA calculations. It is assumed that these slabs can be used to simulate the upper layers of magnetite nanoparticles covered with an intermediate layer of titanium and a gold layer on the surface. Specific energies and spreading parameters (wettability) of the magnetite-gold, magnetite-titanium and titanium-gold interfaces are calculated. The specific energy and spreading parameter of the magnetite-gold interface is found to be negative, while these values of the magnetite-titanium (for thin Ti layer) and magnetite-titan-gold interfaces are significantly positive. This allows us to hope that the intermediate thin layer of titanium at the boundary between the surface of the magnetite nanoparticle and the gold layer stabilizes this three-layer structure and allows obtaining magnetite nanoparticles covered with continuous gold coating.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Tomilin F. N., Kozak V., Ivanova D., Fedorova N., Shubin A.
Заглавие : Structural and electronic properties of the heterostructures based on Me2AlC-phase predicted by quantum chemistry calculations
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.49
Материалы конференции,
Читать в сети ИФ
Найти похожие

10.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Sofronova S. N.
Заглавие : The nonempirical calculations of the lattice dynamics of the oxyfluiride Rb2KTioF5
Коллективы : Russia/CIS/Baltic/Japan Symposium on Ferroelectricity
Место публикации : Abstracts of the 10th Russia/CIS/Baltic/Japan Symposium on Ferroelectricity. - 2010. - P.170
Материалы симпозиума
Найти похожие

11.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pazniak H., Stevens M., Dahlqvist M., Zingsem B., Kibkalo L., Felek M., Varnakov S. N., Farle M., Rosen J., Wiedwald U.
Заглавие : Phase stability of nanolaminated epitaxial (Cr1-xFex)2AlC MAX phase thin films on MgO(111) and Al2O3(0001) for use as conductive coatings
Место публикации : ACS Appl. Nano Mat. - 2021. - Vol. 4, Is. 12. - P.13761-13770. - ISSN 25740970 (ISSN), DOI 10.1021/acsanm.1c03166
Примечания : Cited References: 51. - This work has been supported by the Deutsche Forschungsgemeinschaft (DFG) within CRC/TRR 270, project B02 (Project-ID 405553726). The calculations were carried out using supercomputer resources provided by the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Centre (NSC) and the High Performance Computing Center North (HPC2N) partially funded by the Swedish Research Council through grant agreement no. 2018-05973. J.R. acknowledges funding from the Knut and Alice Wallenberg Foundation. Support by the Interdisciplinary Center for Analytics on the Nanoscale (ICAN) of the University of Duisburg-Essen (DFG RIsources reference: RI_00313), a DFG-funded core facility (Project nos. 233512597 and 324659309), is gratefully acknowledged. M.F. acknowledges co-funding by the government of the Russian Federation (agreement no. 075-15-2019-1886)
Аннотация: In this study, we model the chemical stability in the (Cr1-xFex)2AlC MAX phase system using density functional theory, predicting its phase stability for 0 ‹ x ‹ 0.2. Following the calculations, we have successfully synthesized nanolaminated (Cr1-xFex)2AlC MAX phase thin films with target Fe contents of x = 0.1 and x = 0.2 by pulsed laser deposition using elemental targets on MgO(111) and Al2O3(0001) substrates at 600 °C. Structural investigations by X-ray diffraction and transmission electron microscopy reveal MAX phase epitaxial films on both substrates with a coexisting (Fe,Cr)5Al8 intermetallic secondary phase. Experiments suggest an actual maximum Fe solubility of 3.4 at %, corresponding to (Cr0.932Fe0.068)2AlC, which is the highest Fe doping level achieved so far in volume materials and thin films. Residual Fe is continuously distributed in the (Fe,Cr)5Al8 intermetallic secondary phase. The incorporation of Fe results in the slight reduction of the c lattice parameter, while the a lattice parameter remains unchanged. The nanolaminated (Cr0.932Fe0.068)2AlC thin films show a metallic behavior and can serve as promising candidates for highly conductive coatings.
Смотреть статью,
Scopus,
WOS
Найти похожие

12.

Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Ivanova D., Fedorova N., Kozak V., Shubin A., Tomilin F. N.
Заглавие : Atomic and electronic structure of MAX-phase Cr2AlC studied by DFT calculations
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.37
Материалы конференции,
Читать в сети ИФ
Найти похожие

13.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Knyazev Yu. V., Kazak N. V., Zhandun V. S., Bartolome J., Arauzo A., Belskaya N. A., Bayukov O. A., Bezmaternykh L. N., Ovchinnikov S. G.
Заглавие : Electronic and magnetic states of Fe ions in Co2FeBO5
Коллективы : Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [20-02-00559, 21-52-12033]; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science [19-42-240016]; President Council on Grants [MK-2339.2020.2]; Spanish Ministry of Economy, Industry and Competitiveness (MINECO) [MAT2017-83468-R]; regional Government of Aragon (RASMIA project) [E12-20R]
Место публикации : Dalton Trans. - 2021. - Vol. 50, Is. 28. - P.9735-9745. - ISSN 1477-9226, DOI 10.1039/d1dt00125f. - ISSN 1477-9234(eISSN)
Примечания : Cited References: 41. - The authors acknowledge Prof. I. S. Lyubutin for helpful discussions and a critical reading of the manuscript. This research is funded by the Russian Foundation for Basic Research (project no. 20-02-00559 and 21-52-12033), the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science (project no. 19-42-240016) and the President Council on Grants (project no. MK-2339.2020.2). The authors acknowledge financial support from the Spanish Ministry of Economy, Industry and Competitiveness (MINECO Grant No. MAT2017-83468-R and from the regional Government of Aragon (E12-20R RASMIA project)
Предметные рубрики: TOTAL-ENERGY CALCULATIONS
CRYSTAL-STRUCTURE
SINGLE-CRYSTALS
Аннотация: The ludwigite Co2FeBO5 has been studied experimentally using 57Fe Mössbauer spectroscopy and theoretically using DFT + GGA calculations. The room-temperature Mössbauer spectra are composed of four quadrupole doublets corresponding to the high-spin Fe3+ ions in octahedral oxygen coordination. All components undergo splitting below 117 K due to the magnetic hyperfine fields. The DFT + GGA calculations performed for three models of Fe ion distributions have revealed that the ground state corresponds to the “Fe4(HS)” model with the high-spin Fe3+ ions located at the M4 site and the high-spin Co2+ ions located at the M1, M2, and M3 sites. A ferrimagnetic ground state, with the Co and Fe magnetic moments being nearly parallel to the b-axis and a total magnetic moment of circa 1.1μB f.u.−1, was found. The other Fe distributions cause an increase in the local octahedral distortions and transformation of the spin state. The calculated quadrupole splitting values are in good agreement with the experimental values obtained by Mössbauer spectroscopy.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

14.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Draganyuk O. N., Zhandun V. S., Zamkova N. G.
Заглавие : Half-metallicity in Fe2MnSi and Mn2FeSi heusler compounds: A comparative ab initio study
Место публикации : Mater. Chem. Phys. - 2021. - Vol. 271. - Ст.124897. - ISSN 02540584 (ISSN), DOI 10.1016/j.matchemphys.2021.124897
Примечания : 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)
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.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

15.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Azarapin N. O., Oreshonkov A. S., Razumkova I. A., Aleksandrovsky A. S., Maximov N. G., Leonidov I. I., Shestakov N. P., Andreev O. V.
Заглавие : Evolution of structural, thermal, optical, and vibrational properties of Sc2S3, ScCuS2, and BaScCuS3 semiconductors
Коллективы : Ministry of Science and Higher Education of the Russian Federation [05.594.21.0019, UIN RFME-FI59420X0019]; ISSC UB RAS [AAAA-A19-119031890025-9]
Место публикации : Eur. J. Inorg. Chem. - 2021. - Vol. 2021, Is. 33. - P.3355-3366. - ISSN 1434-1948, DOI 10.1002/ejic.202100292. - ISSN 1099-0682(eISSN)
Примечания : Cited References: 50. - The work was partially carried out using the resources of the Research Resource Center "Natural Resources Management and Physico-Chemical Research" (Tyumen University) with financial support from the Ministry of Science and Higher Education of the Russian Federation (contract No. 05.594.21.0019, UIN RFMEFI59420X0019). The Raman spectroscopic studies were carried out at the collaborative research center for vibrational spectroscopy at ISSC UB RAS (Ekaterinburg, Russia). I.I.L. would like to acknowledge the support from the Research Program No. AAAA-A19-119031890025-9 (ISSC UB RAS). The use of the equipment of Krasnoyarsk Regional Center of Research Equipment of the Federal Research Center "Krasnoyarsk Science Center SB RAS" is acknowledged." The authors are grateful to Dr. Elena V. Vladimirova (ISSC UB RAS) for technical assistance
Предметные рубрики: RARE-EARTH
QUATERNARY CHALCOGENIDES
CRYSTAL-STRUCTURES
Аннотация: In the present work, we report on the synthesis of Sc2S3, ScCuS2 and BaScCuS3 powders using a method based on oxides sulfidation and modification of their properties. The crystal structures and morphology of samples are verified by XRD and SEM techniques. Thermal stability has been studied by DTA which has revealed that Sc2S3 decomposes to ScS through melting at 1877 K. ScCuS2 and BaScCuS3 melt incongruently at temperatures of 1618 K and 1535 K, respectively. The electronic structure calculations show that the investigated compounds are semiconductors with indirect band gap (Eg). According to the diffuse reflection spectroscopy, Sc2S3, ScCuS2 and BaScCuS3 are wide-bandgap semiconductors featured the Eg values of 2.53 eV, 2.05 eV and 2.06 eV, respectively. The band gap decreases with the introduction of copper (I) and barium cations into the crystal structure of the compounds. Variation of local structure has been verified by Raman and infrared spectroscopy. The calculated vibrational modes of ScCuS2 correspond to CuS4 and Sc−S layer vibrations, even though ScS6 octahedra-like structural units can be found in the structure.
Смотреть статью,
Scopus,
WOS
Найти похожие

16.

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.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

17.

Вид документа : Статья из сборника (выпуск монографической серии)
Шифр издания :
Автор(ы) : Mikhaleva N. S., Visotin M. A., Popov Z. I.
Заглавие : Theoretical investigation of NiI2 based bilayer heterostructures
Коллективы : Asian School-Conference on Physics and Technology of Nanostructured Materials
Место публикации : Key Eng. Mater. - 2019. - Vol. 806 KEM. - P.10-16. - , DOI 10.4028/www.scientific.net/KEM.806.10
Примечания : Cited References: 38. - N. S. M. acknowledges the financial support of the RFBR project No. 16-32-60003 mol_a_dk.
Аннотация: The electronic structure of nickel iodide monolayer in NiI2/ScX2 (X = S, Se and Te) and NiI2/NiTe2 heterostructures was investigated by density functional theory (DFT). The spin-asymmetric semiconducting behavior of NiI2 monolayer in these interfaces was observed. The width of the band gap of the NiI2 monolayer practically does not change in heterostructures and remains at the level of 1.7 and 3.0 eV for minor and major spin channels, respectively. The NiI2 layer can be p-doped by stacking with ScX2 dichalcogenides. On the contrary, charge transfer (~0.01 |e| per f.u.) from NiTe2 leads to n-doping of NiI2. As a result, the Fermi level shifts up to the area of NiI2 conduction band with spin down carriers only, which gives prospects of using this material in spin filter applications. The electronic structure of NiI2/ScTe2 under isotropic deformation in the plane remains the same under tension and compression within 5%, except for a small change in the band gap in the composite layers of NiI2 within 25%. This allows one to conclude about the stability of the electronic properties under deformations, which gives possibility to use the heterostructures in flexible electronics devices. © 2019 Trans Tech Publications Ltd, Switzerland
Смотреть статью,
Scopus
Найти похожие

18.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Pavlovskii M. S., Andryushin N. D.
Заглавие : Calculating the Lattice Dynamics in the RFe3(BO3)4 Crystals in the Quasi-Harmonic Approximation
Место публикации : Phys. Solid State. - 2019. - Vol. 61, Is. 11. - P.2019-2025. - ISSN 10637834 (ISSN), DOI 10.1134/S106378341911026X
Примечания : Cited References: 14. - This study was supported by the Russian Science Foundation, project no. 17-72-10122.
Аннотация: The frequencies of lattice vibrations in the RFe3(BO3)4 (R = Pr, Nd, Tb, Dy, or Ho) crystals in the high-temperature R32 phase and their temperature dependence have been calculated using the quasi-harmonic approximation. It has been found that, at the boundary point Λ of the Brillouin zone, the frequency of the unstable vibration mode the structural phase transition R32 → P3121 is related to strong changes with temperature in the TbFe3(BO3)4, DyFe3(BO3)4, and HoFe3(BO3)4 crystals. With increasing temperature, the frequency of the soft mode stabilizes and takes a real value. No significant changes in the phonon spectra, including the boundary point Λ, with increasing temperature for the PrFe3(BO3)4 and NdFe3(BO3)4 crystals have been observed.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

19.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhandun V. S., Zamkova N. G., Korzhavyi, Pavel, Sandalov I. S.
Заглавие : Inducing magnetism in non-magnetic α-FeSi2 by distortions and/or intercalations
Коллективы : Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science [17-42-240212, 18-42-243019]
Место публикации : Phys. Chem. Chem. Phys. - 2019. - Vol. 21, Is. 25. - P.13835-13846. - ISSN 1463-9076, DOI 10.1039/c9cp02361e. - ISSN 1463-9084(eISSN)
Примечания : Cited References: 27. - The reported study was funded by the Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research projects No 17-42-240212: "Quantum-mechanical simulation of the physical properties of correlated electron materials to improve their functional characteristics" and 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: TOTAL-ENERGY CALCULATIONS
WAVE
FeSi2
Аннотация: By means of hybrid ab initio + model approach we show that the lattice distortions in non-magnetic α-FeSi2 can induce a magnetic state. However, we find that the distortions required for the appearance of magnetism in non-magnetic α-FeSi2 are too large to be achieved by experimental fabrication of thin films. For this reason we suggest a novel way to introduce magnetism in α-FeSi2 using “chemical pressure” that is, intercalating the α-FeSi2 films by light elements. Theoretical study of the distortions resulting from intercalation reveals that the most efficient intercalants for formation of magnetism and a high spin polarization are lithium, phosphorus and oxygen. Investigation of the dependency of the magnetic moments and spin polarisation on the intercalation atoms concentration shows that the spin polarization remains high even at small concentrations of intercalated atoms, which is extremely important for modern silicate technology.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие

20.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Larionov K. V., Popov Z. I., Vysotin M. A., Kvashnin D. G., Sorokin P. B.
Заглавие : Study of the new two-dimensional compound CoC
Коллективы : Russian Science Foundation [17-72-20223]; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Joint Supercomputer Center, Russian Academy of Sciences
Место публикации : JETP Letters. - 2018. - Vol. 108, Is. 1. - P.13-17. - ISSN 0021-3640, DOI 10.1134/S0021364018130106. - ISSN 1090-6487(eISSN)
Примечания : Cited References: 24. - We are grateful to Prof. Gotthard Seifert, Prof. B.P. Sorokin, and Prof. L.A. Chernozatonskii for the discussion of the results. This work was supported by the Russian Science Foundation (project no. 17-72-20223). The calculations were performed with the use of resources of the Computer Cluster, Materials Modeling and Development Laboratory, National University of Science and Technology MISiS (supported by the Ministry of Education and Science of the Russian Federation, project no. 14.Y26.31.0005), and the Joint Supercomputer Center, Russian Academy of Sciences.
Предметные рубрики: TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
AB-INITIO
DYNAMICS
Аннотация: A novel quasi-two-dimensional monolayer structure with orthorhombic symmetry based on cobalt carbide, o-CoC, has been considered. This structure supplements a recently discovered family of quasi-two-dimensional compounds based on transition metals. The dynamic stability of a monolayer has been demonstrated. Its mechanical and electronic characteristics have been studied.
Смотреть статью,
Scopus,
WOS,
Читать в сети ИФ
Найти похожие