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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gavryushkin P. N., Popov Z. I., Litasov K. D., Gavryushkin A.
Заглавие : Unbiased crystal structure prediction of NiSi under high pressure
Место публикации : J. Appl. Crystallogr.: Wiley-Blackwell, 2015. - Vol. 48, No. 3. - P.906-908. - ISSN 0021, DOI 10.1107/S1600576715005488. - ISSN 16005767(eISSN)
Примечания : Cited References:29. - We thank the Information Technology Centre of Novosibirsk State University for providing access to the cluster computational resources. The research was financially supported by the Russian Science Foundation (grant No. 14-17-00601) and performed under the program of the Ministry of Education and Science of Russia (project No. 14.B25.31.0032). The work of ZIP is supported by the Leading Science School program (No. NS-2886.2014.2).
Предметные рубрики: AUGMENTED-WAVE METHOD
PHASE-TRANSITIONS
STABILITY
EQUATIONS
STATE
Ключевые слова (''Своб.индексиров.''): earth's core--pressure--ab initio calculations--fesi--nisi--cosi--mnsi--isomorphism
Аннотация: On the basis of an unbiased structure prediction, it is shown that the stable form of NiSi under pressures of 100 and 200 GPa is the Pmmn structure. Furthermore, a new stable phase has been discovered: the deformed tetragonal CsCl-type structure with a = 2.174 Å and c = 2.69 Å at 400 GPa. Specifically, the sequence of high-pressure phase transitions is the following: the Pmmn structure below 213 GPa, the tetragonal CsCl type in the range 213–522 GPa, and cubic CsCl higher than 522 GPa. As the CsCl-type structure is considered as the model structure of the FeSi compound at the conditions of the Earth's core, this result implies restrictions on the Fe–Ni isomorphic miscibility in FeSi.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Janoschek M., Fischer P., Schefer J., Roessli B., Pomjakushin V., Meven M., Petricek V., Petrakovskii G. A., Bezmaternykh L. N.
Заглавие : Single magnetic chirality in the magnetoelectric NdFe3((BO3)-B-11)(4)
Разночтения заглавия :авие SCOPUS: Single magnetic chirality in the magnetoelectric NdFe3( 11BO3 )4
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2010. - Vol. 81, Is. 9. - Ст.94429. - ISSN 1098-0121, DOI 10.1103/PhysRevB.81.094429
Примечания : Cited References: 55
Предметные рубрики: NEUTRON-DIFFRACTION
PHASE-TRANSITIONS
SLOW-NEUTRONS
CRYSTAL
NDFE3(BO3)(4)
EXTINCTION
NUCLEAR
ORDER
MNSI
ANTIFERROMAGNETS
Аннотация: We have performed an extensive study of single crystals of the magnetoelectric NdFe3 ((BO3)-B-11)(4) by means of a combination of single-crystal neutron diffraction and spherical neutron polarimetry. Our investigation did not detect significant deviations at low temperatures from space group R32 concerning the chemical structure. With respect to magnetic ordering our combined results demonstrate that in the commensurate magnetic phase below T-N approximate to 30 K all three magnetic Fe moments and the magnetic Nd moment are aligned ferromagnetically in the basal hexagonal plane but align antiferromagnetically between adjacent planes. The phase transition to the low-temperature incommensurate (IC) magnetic structure observed at T-IC approximate to 13.5 K appears to be continuous. By means of polarized neutron studies it could be shown that in the incommensurate magnetic phase the magnetic structure of NdFe3((BO3)-B-11)(4) is transformed into a long-period antiferromagnetic helix with single chirality. Close to the commensurate-incommensurate phase transition third-order harmonics were observed, which in addition indicate the formation of magnetic solitons.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Martynov S. N.
Заглавие : Antisymmetric Exchange in the CuB2O4 A Subsystem
Место публикации : JETP Letters. - 2009. - Vol. 90, Is. 1. - P.55-58. - ISSN 0021-3640, DOI 10.1134/S0021364009130116
Примечания : Cited References: 31
Предметные рубрики: TRANSVERSE MAGNETIC-FIELD
FLUCTUATION-INDUCED PHASE
COPPER METABORATE
ANTIFERROMAGNETIC CHAINS
SOLITON LATTICE
INDUCED GAP
SPIN-WAVES
BA2CUGE2O7
CSCUCL3
MNSI
Аннотация: The space distribution of the components of the microscopic Hamiltonian of the antisymmetric Dzyaloshinskii-Moriya exchange with respect to the exchange bond pairs of the A subsystem of Cu2+ ions in the crystallographic 4b positions of CuB2O4 has been obtained using symmetry analysis. The possibility of the coexistence of two different types of the exchange spatial distribution is demonstrated. The component of the anti-symmetric exchange vector D parallel to the tetragonal axis has a weakly ferromagnetic distribution for all of the directions of the bonds between the nearest magnetic neighbors. Each exchange bond has an additional component of the antisymmetric exchange parallel to the bond projection on the tetragonal plane. The spatial distribution of these components is helicoidal with the modulation vector in the tetragonal crystal plane.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Драганюк, Оксана Николаевна, Жандун, Вячеслав Сергеевич
Заглавие : Теоретическое исследование магнитных и электронных свойств Гейслеровский сплавов Mn2FeSi и Fe2MnSi
Коллективы : Федеральный исследовательский центр "Красноярский научный центр Сибирского отделения Российской академии наук", Междисциплинарная конференция молодых ученых ФИЦ КНЦ СО РАН (23; 2020 ; июнь ; 17; Красноярск)
Место публикации : Междисциплинарная конференция молодых ученых ФИЦ КНЦ СО РАН (КМУ-XXIII): тезисы докладов. - Красноярск: ИФ СО РАН, 2020. - Секция "Физика". - С. 11. - ISBN 978-5-6042995-9-3 (Шифр Б/М 43-875710561)
Примечания : Исследование выполнено при финансовой поддержке Российского фонда фундаментальных исследований, Правительства Красноярского края, Красноярского краевого фонда науки в рамках научного проекта No 19-42-240016: «Управление структурными, магнитными, электронными и оптическими свойствами при помощи давления и интеркалирования в функциональных соединениях со структурой шпинели, содержащих 3d ионы»
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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.
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