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Unbiased crystal structure prediction of NiSi under high pressure / P. N. Gavryushkin [et al.] // J. Appl. Crystallogr. - 2015. - Vol. 48, No. 3. - P. 906-908, DOI 10.1107/S1600576715005488. - 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). . - ISSN 0021. - ISSN 1600-5767. -

РУБ Crystallography
Рубрики:
AUGMENTED-WAVE METHOD
   PHASE-TRANSITIONS
   STABILITY
   EQUATIONS
   STATE
Кл.слова (ненормированные):
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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Держатели документа:
Russian Acad Sci, VS Sobolev Inst Geol & Mineral, Siberian Branch, Moscow 117901, Russia
Novosibirsk State Univ, Novosibirsk 630090, Russia
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
Univ Auckland, Dept Comp Sci, Auckland 1, New Zealand

Доп.точки доступа:
Gavryushkin, P. N.; Popov, Z. I.; Попов, Захар Иванович; Litasov, K. D.; Gavryushkin, A.
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Single magnetic chirality in the magnetoelectric NdFe3((BO3)-B-11)(4) / M. . Janoschek [et al.] // Phys. Rev. B. - 2010. - Vol. 81, Is. 9. - Ст. 94429, DOI 10.1103/PhysRevB.81.094429. - Cited References: 55 . - ISSN 1098-0121

РУБ Physics, Condensed Matter
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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Держатели документа:
[Janoschek, M.
Fischer, P.
Schefer, J.
Roessli, B.
Pomjakushin, V.] Paul Scherrer Inst, Neutron Scattering Lab, CH-5232 Villigen, Switzerland
[Janoschek, M.
Fischer, P.
Schefer, J.
Roessli, B.
Pomjakushin, V.] ETH, CH-5232 Villigen, Switzerland
[Janoschek, M.] Tech Univ Munich, Phys Dept E21, D-85748 Garching, Germany
[Meven, M.] Tech Univ Munich, Forsch Neutronenquelle Heinz Maier Leibnitz FRM 2, D-85748 Garching, Germany
[Petricek, V.] ASCR, Vvi, Inst Phys, Prague 18221 8, Czech Republic
[Petrakovskii, G.
Bezmaternikh, L.] RAS, SB, Inst Phys, Krasnoyarsk 660036, Russia
ИФ СО РАН
Laboratory for Neutron Scattering, Paul Scherrer Institut and ETH Zurich, CH-5232 Villigen PSI, Switzerland
Physik Department E21, Technische Universitat Munchen, D-85748 Garching, Germany
Department of Physics, University of California, San Diego, San Diego, CA 92093-0354, United States
Forschungsneutronenquelle Heinz Maier-Leibnitz (FRM II), Technische Universitat Munchen, D-85748 Garching, Germany
Institute of Physics, ASCR, V.v.i, Na Slovance 2, 182 21 Praha 8, Czech Republic
Institute of Physics, SB RAS, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Janoschek, M.; Fischer, P.; Schefer, J.; Roessli, B.; Pomjakushin, V.; Meven, M.; Petricek, V.; Petrakovskii, G. A.; Петраковский, Герман Антонович; Bezmaternykh, L. N.; Безматерных, Леонард Николаевич
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Martynov, S. N.
Antisymmetric Exchange in the CuB2O4 A Subsystem / S. N. Martynov // JETP Letters. - 2009. - Vol. 90, Is. 1. - P. 55-58, DOI 10.1134/S0021364009130116. - Cited References: 31 . - ISSN 0021-3640

РУБ Physics, Multidisciplinary
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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Держатели документа:
Russian Acad Sci, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation

Доп.точки доступа:
Мартынов, Сергей Николаевич
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Драганюк, Оксана Николаевна.
Теоретическое исследование магнитных и электронных свойств Гейслеровский сплавов Mn2FeSi и Fe2MnSi / О. Н. Драганюк, В. С. Жандун // Междисциплинарная конференция молодых ученых ФИЦ КНЦ СО РАН (КМУ-XXIII) : тезисы докладов. - Красноярск : ИФ СО РАН, 2020. - Секция "Физика". - С. 11. - 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» . - ISBN 978-5-6042995-9-3

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Держатели документа:
Институт физики им. Л.В. Киренского СО РАН

Доп.точки доступа:
Жандун, Вячеслав Сергеевич; Zhandun, V. S.; Федеральный исследовательский центр "Красноярский научный центр Сибирского отделения Российской академии наук"; Междисциплинарная конференция молодых ученых ФИЦ КНЦ СО РАН (23 ; 2020 ; июнь ; 17 ; Красноярск)
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Draganyuk, O. N.
Half-metallicity in Fe2MnSi and Mn2FeSi heusler compounds: A comparative ab initio study / O. N. Draganyuk, V. S. Zhandun, N. G. Zamkova // Mater. Chem. Phys. - 2021. - Vol. 271. - Ст. 124897, DOI 10.1016/j.matchemphys.2021.124897. - Cited References: 33. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research projects No19-42-240016: «Control of structural, magnetic, electronic, and optical properties by pressure and intercalation into functional compounds with a spinel structure containing 3d and 4f ions» and 20-42-240004: “The effect of the composition, pressure, and dimension on the magnetic, electronic, optical, and elastic properties of the magnetic Mn+1AXn (M = Cr, Mn; Fe, A = Al, Ga, Si, Ge, P, In; X = C, N; n = 1–3) MAX-phases”. The calculations were performed with the computer resources of “Complex modeling and data processing research installations of mega-class” SRC “Kurchatovsky Institute” (http://ckp.urcki.ru) . - ISSN 0254-0584
Кл.слова (ненормированные):
ab initio calculations -- Heusler alloys -- Magnetic properties -- Half-metal -- Pressure dependence
Аннотация: First-principles calculations of the structural, electronic, and magnetic properties of full-Heusler compounds Fe2MnSi and Mn2FeSi in regular L21 and inverse XA structures have been performed using density functional theory (DFT) within generalized gradient approximation (GGA) and SCAN functionals. All compounds indicate half-metallic properties with the minority spin bandgap. The causes for the appearance of half-metallic bandgap and the difference in the electronic and magnetic properties of Heusler compounds were studied and analyzed in terms of the local environment. It is shown, that the half-metallic bandgap determines by the behavior of the t2g-electrons of A- and C-sites atoms. The behavior of the compounds under pressure was also considered. The high sensitivity of the magnetic moments on atoms A, C and the bandgap to pressure is discussed. The transition from regular to inverse structure is predicted at the negative pressure.

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Держатели документа:
Kirensky Institute of Physics - Federal Research Center “Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Zhandun, V. S.; Жандун, Вячеслав Сергеевич; Zamkova, N. G.; Замкова, Наталья Геннадьевна; Драганюк, Оксана Николаевна
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