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Theoretical investigation of the interfaces and mechanisms of induced spin polarization of 1D narrow zigzag graphene- and h-BN nanoribbons on a SrO-terminated LSMO(001) surface / P. Avramov [et al.] // J. Phys. Chem. A. - 2017. - Vol. 121, Is. 3. - P. 680-689, DOI 10.1021/acs.jpca.6b09696. - Cited References:74. - We acknowledge the Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; the Joint Supercomputer Center of RAS, Moscow; and the ICC of Novosibirsk State University for providing the computing resources. P.B.S. acknowledges the financial support of the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST MISiS (No. K2-2015-033). The Russian Science Foundation (Grant No 14-13-00139) supported the work of the Russian team. The Japanese Science Foundation (JSPS KAKENHI, Grant No 16H3875) supported the work of the Japanese team. . - ISSN 1089-5639

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
HEXAGONAL BORON-NITRIDE
AUGMENTED-WAVE METHOD
GIANT MAGNETORESISTANCE
Аннотация: The structure of the interfaces and the mechanisms of induced spin polarization of 1D infinite and finite narrow graphene- and h-BN zigzag nanoribbons placed on a SrO-terminated La1-xSrxMnO3 (LSMO) (001) surface were studied using density functional theory (DFT) electronic structure calculations. It was found that the pi-conjugated nanofragments are bonded to the LSMO(001) surface by weak disperse interactions. The types of coordination of the fragments, the strength of bonding, and the rate of spin polarization depend upon the nature of the fragments. Infinite and finite graphene narrow zigzag nanoribbons are characterized by the lift of the spin degeneracy and strong spin polarization caused by interface-induced structural asymmetry and oxygen-mediated indirect exchange interactions with Mn ions of LSMO support. Spin polarization changes the semiconducting nature of infinite graphene nanoribbons to half-metallic state with visible spin-up density of states at the Fermi level. The h-BN nanoribbon binding energy is weaker than graphene nanoribbon ones with noticeably shorter interlayer distance. The asymmetry effect and indirect exchange interactions cause spin polarization of h-BN nanoribbon as well with formation of embedded states inside the band gap. The results show a possibility to use one-atom thick nanofragments to design LSMO-based heterostructures for spintronic nanodevices with h-BN as an inert spacer to develop different potential barriers.

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Держатели документа:
Kyungpook Natl Univ, Dept Chem, 80 Daehak Ro, Daegu 41566, South Korea.
Kyungpook Natl Univ, Green Nano Mat Res Ctr, 80 Daehak Ro, Daegu 41566, South Korea.
Siberian Fed Univ, 79 Svobodniy Pr, Krasnoyarsk 660041, Russia.
LV Kirensky Inst Phys SB RAS, 50-38 Akademgorodok, Krasnoyarsk 660036, Russia.
Natl Inst Quantum & Radiol Sci & Technol QST, Naka, Ibaraki 3191106, Japan.
Natl Univ Sci & Technol MISiS, Moscow 119049, Russia.

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Kuklin, A. V.; Куклин, Артем Валентинович; Lee, H.; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Sakai, S.; Entani, S.; Naramoto, H.; Sorokin, P. B.; Ministry of Education and Science of the Russian Federation [K2-2015-033]; Russian Science Foundation [14-13-00139]; Japanese Science Foundation (JSPS KAKENHI) [16H3875]
}
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The direct exchange mechanism of induced spin polarization of low-dimensional π-conjugated carbon- and h-BN fragments at LSMO(001) MnO-terminated interfaces / A. V. Kuklin [et al.] // J. Magn. Magn. Mater. - 2017. - Vol. 440: EURO-Asian Symposium on Trends in Magnetism (EASTMAG) (AUG 15-19, 2016, Siberian Fed Univ, Krasnoyarsk, RUSSIA). - P. 23-29, DOI 10.1016/j.jmmm.2016.12.096. - Cited References:70. - We acknowledge the Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; the Joint Supercomputer Center of RAS, Moscow and the ICC of Novosibirsk State University for providing the computing resources. Russian Science Foundation (Grant No 14-13-00139) supported the work of Russian team. . - ISSN 0304-8853. - ISSN 1873-4766

РУБ Materials Science, Multidisciplinary + Physics, Condensed Matter
Рубрики:
HEXAGONAL BORON-NITRIDE
   THIN-FILMS
   GIANT MAGNETORESISTANCE
   METALLIC
Кл.слова (ненормированные):
Graphene nanoribbons -- DFT -- LSMO thin films -- Induced spin polarization -- h-BN nanoribbons -- Half-metal
Аннотация: Induced spin polarization of π-conjugated carbon and h-BN low dimensional fragments at the interfaces formed by deposition of pentacene molecule and narrow zigzag graphene and h-BN nanoribbons on MnO2-terminated LSMO(001) thin film was studied using GGA PBE+U PAW D3-corrected approach. Induced spin polarization of π-conjugated low-dimensional fragments is caused by direct exchange with Mn ions of LSMO(001) MnO-derived surface. Due to direct exchange, the pentacene molecule changes its diamagnetic narrow-band gap semiconducting nature to the ferromagnetic semiconducting state with 0.15 eV energy shift between spin-up and spin-down valence bands and total magnetic moment of 0.11 μB. Direct exchange converts graphene nanoribbon to 100% spin-polarized half-metal with large amplitude of spin-up electronic density at the Fermi level. The direct exchange narrows the h-BN nanoribbon band gap from 4.04 to 1.72 eV in spin-up channel and converts the h-BN ribbon semiconducting diamagnetic nature to a semiconducting magnetic one. The electronic structure calculations demonstrate a possibility to control the spin properties of low-dimensional π-conjugated carbon and h-BN fragments by direct exchange with MnO-derived LSMO(001) surface for spin-related applications.

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Доп.точки доступа:
Kuklin, A. V.; Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Lee, Hyosun; Sorokin, Pavel B.; Sakai, Seiji; Entani, Shiro; Naramoto, Hiroshi; Avramov, P. V.; Аврамов, Павел Вениаминович; Russian Science Foundation [14-13-00139]; Euro-Asian Symposium "Trends in MAGnetism"(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); "Trends in MAGnetism", Euro-Asian Symposium(6 ; 2016 ; Aug. ; 15-19 ; Krasnoyarsk); Институт физики им. Л.В. Киренского Сибирского отделения РАН
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Room temperature spin accumulation effect in boron doped Si created by epitaxial Fe3Si/p-Si Schottky contact / A. S. Tarasov [et al.] // J. Surf. Ingestig. - 2018. - Vol. 12, Is. 4. - P. 633-637, DOI 10.1134/S1027451018040171. - Cited References: 33. - The reported study was funded by Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund to the research project nos. 16-42-243046, 16-42-242036 and 16-42-243060. . - ISSN 1027-4510. - ISSN 1819-7094

РУБ Physics, Condensed Matter
Рубрики:
HYBRID STRUCTURES
   CURRENT-VOLTAGE
   FILMS
   TRANSPORT
   SILICON
Кл.слова (ненормированные):
spintronics -- hybrid structures -- Schottky diode -- Hanle effect -- spin -- accumulation
Аннотация: To study spin-dependent transport phenomena in Fe3Si/p-Si structures we fabricated 3-terminal planar microdevices and metal/semiconductor diode using conventional photolithography and wet chemical etching. IaEuro'V curve of prepared diode demonstrates rectifying behavior, which indicates the presence of Schottky barrier in Fe3Si/p-Si interface. Calculated Schottky barrier height is 0.57 eV, which can provide necessary conditions for spin accumulation in p-Si. Indeed, in 3-terminal planar device with Fe3Si/p-Si Schottky contact Hanle effect was observed. By the analysis of Hanle curves spin lifetime spin diffusion length in p-Si were calculated, which are 145 ps and 405 nm, respectively (at T = 300 K). Spin lifetime strongly depends on temperature which can be related to the fact that spin-dependent transport in our device is realized via the surface states. This gives a perspective of creation of spintronic devices based on metal/semiconductor structure without need for forming tunnel or Schottky tunnel contact.

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Держатели документа:
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Inst Engn Phys & Radio Elect, Krasnoyarsk 660041, Russia.
Siberian State Aerosp Univ, Krasnoyarsk 660014, Russia.

Доп.точки доступа:
Tarasov, A. S.; Тарасов, Антон Сергеевич; Bondarev, I. A.; Бондарев, Илья Александрович; Rautskii, M. V.; Рауцкий, Михаил Владимирович; Lukyanenko, A. V.; Лукьяненко, Анна Витальевна; Tarasov, I. A.; Тарасов, Иван Анатольевич; Varnakov, S. N.; Варнаков, Сергей Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Volkov, N. V.; Волков, Никита Валентинович; Russian Foundation for Basic Research, Government of Krasnoyarsk Territory, Krasnoyarsk Region Science and Technology Support Fund [16-42-243046, 16-42-242036, 16-42-243060]
}
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Two-dimensional hexagonal CrN with promising magnetic and optical properties: A theoretical prediction / A. V. Kuklin [et al.] // Nanoscale. - 2017. - Vol. 9, Is. 2. - P. 621-630, DOI 10.1039/c6nr07790k. - Cited References: 76. - We acknowledge the Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; the Institute of Computational Modeling of SB RAS, Krasnoyarsk; the Joint Supercomputer Center of RAS, Moscow; and the ICC of Novosibirsk State University for providing the computing resources. This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation to Siberian Federal University (Grant No. 16.1500.2014/K). P. V. A. acknowledges the Kyungpook National University Research Fund, 2014. N. S. M. acknowledges the Russian Foundation for Basic Research (RFBR 16-32-60003 mol_a_dk). . - ISSN 2040-3364
Кл.слова (ненормированные):
Boron nitride -- Calculations -- Energy gap -- Ferromagnetic materials -- Ferromagnetism -- Graphene -- Magnetism -- Metals -- Transition metals -- Transparency -- Dielectric functions -- Ferromagnetic orderings -- First-principles calculation -- Half-metallic properties -- Magnetic and optical properties -- Optical transparency -- Spintronics application -- Transition metal dichalcogenides -- Optical properties
Аннотация: Half-metallic ferromagnetic materials with planar forms are promising for spintronics applications. A wide range of 2D lattices like graphene, h-BN, transition metal dichalcogenides, etc. are non-magnetic or weakly magnetic. Using first principles calculations, the existence of graphene-like hexagonal chromium nitride (h-CrN) with an almost flat atomically thin structure is predicted. We find that freestanding h-CrN has a 100% spin-polarized half-metallic nature with possible ferromagnetic ordering and a high rate of optical transparency. As a possible method for stabilization and synthesis, deposition of h-CrN on 2D MoSe2 or on MoS2 is proposed. The formation of composites retains the half-metallic properties and leads to the reduction of spin-down band gaps to 1.43 and 1.71 eV for energetically favorable h-CrN/MoSe2 and h-CrN/MoS2 configurations, respectively. Calculation of the dielectric functions of h-CrN, h-CrN/MoSe2 and h-CrN/MoS2 exhibit the high transparency of all three low-dimensional nanomaterials. The honeycomb CrN may be considered as a promising fundamental 2D material for a variety of potential applications of critical importance. © The Royal Society of Chemistry 2017.

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Держатели документа:
Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, Russian Federation
Department of Chemistry, Kyungpook National University, 80 Daehakro Bukgu, Daegu, South Korea
L.V. Kirensky Institute of Physics, 50/38 Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kuklin, A. V.; Куклин, Артем Валентинович; Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Mikhaleva, N. S.; Tomilin, F. N.; Томилин, Феликс Николаевич; Lee, H.; Avramov, P. V.
}
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Evolution of the optical absorption spectra and electronic structure of the VBO3 crystal under high pressures / N. V. Kazak [et al.] // J. Exp. Theor. Phys. - 2009. - Vol. 109, Is. 3. - P. 455-465, DOI 10.1134/S1063776109090118. - Cited References: 27. - We would like to thank A. D. Vasil'ev for performing the X-ray diffraction investigations.This study was supported by the Russian Foundation for Basic Research (project nos. 07-02-00490a, 08-02-00897a, 08-02-90708 mob_st, 09-02-00171a, and 07-02-00226), the Federal Agency for Science and Innovation (Rosnauka) (project no. MK-4278.2008.2, contract no. 01.164.12.HB11), and the Branch of Physical Sciences of the Russian Academy of Sciences within the framework of the program "Strongly Correlated Electrons." . - ISSN 1063-7761

РУБ Physics, Multidisciplinary
Рубрики:
BAND-STRUCTURE
   PHASE-TRANSITION
   FEBO3
   FE1-XVXBO3
   STATE
   MODEL
Кл.слова (ненормированные):
Charge-transfer excitations -- D-d transitions -- Ferromagnetic semiconductor -- Fundamental absorption edge -- High pressure -- Optical absorption spectrum -- Absorption -- Boron -- Boron compounds -- Electronic properties -- Electronic structure -- Optical materials -- Oxygen -- Vanadium -- Light absorption
Аннотация: The evolution of optical absorption spectra of the ferromagnetic semiconductor VBO3 under high pressures up to 70 GPa has been investigated. It has been revealed that, below the fundamental absorption edge (E (g1) = 3.02 eV), the spectra exhibit a series of bands V1 (2.87 eV), V2 (2.45 eV), V3 (1.72 eV), and V4(1.21 eV) due to the d-d transitions in the V3+ ion and charge-transfer excitations. A model of the electronic structure of the VBO3 semiconductor has been constructed. This model combines the one-electron description of the s and p states of boron and oxygen and the many-electron description of the vanadium d states.

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Публикация на русском языке Эволюция спектров оптического поглощения и электронной структуры в кристалле VBO[3] при воздействии высоких давлений [Текст] / Н. В. Казак [и др.] // Журн. эксперим. и теор. физ. - 2009. - Т. 136 Вып. 3. - С. 531-542

Держатели документа:
[Kazak, N. V.
Ovchinnikov, S. G.
Edel'man, I. S.
Rudenko, V. V.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
[Gavriliuk, A. G.
Lyubutin, I. S.] Russian Acad Sci, AV Shubnikov Crystallog Inst, Moscow 119333, Russia
[Gavriliuk, A. G.] Russian Acad Sci, Inst High Pressure Phys, Troitsk 142190, Moscow Oblast, Russia
[Ovchinnikov, S. G.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russian Federation
Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow 119333, Russian Federation
Institute for High Pressure Physics, Russian Academy of Sciences, Troitsk, Moscow oblast 142190, Russian Federation
Siberian Federal University, Svobodny pr. 79, Krasnoyarsk 660041, Russian Federation

Доп.точки доступа:
Kazak, N. V.; Казак, Наталья Валерьевна; Gavriliuk, A. G.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Lyubutin, I. S.; Edel'man, I. S.; Edelman, I. S.; Rudenko, V. V.; Руденко, Валерий Васильевич; Russian Foundation for Basic Research [07-02-00490a, 08-02-00897a, 08-02-90708 mob_st, 09-02-00171a, 07-02-00226]; Federal Agency for Science and Innovation [MK-4278.2008.2, 01.164.12.HB11]; Russian Academy of Sciences
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Dark conductivity and photoconductivity of germanium-sillenite crystals doped with aluminum and boron / A. T. Anistratov [et al.] // Fiz. Tverd. Tela. - 1980. - Vol. 22, Is. 6. - P. 1865-1867. - Cited References: 6 . - ISSN 0367-3294

РУБ Physics, Condensed Matter

WOS
Доп.точки доступа:
Anistratov, A. T.; Vorobev, A. V.; Grekhov, Y. N.; Malyshevskii, N. G.
}
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Sobol, A. A.
Raman spectroscopy of crystalline, glassy, and molten states of lead diborate / A. A. Sobol, V. E. Shukshin, A. I. Zaitsev // Opt. Spectrosc. - 2016. - Vol. 121, Is. 6. - P. 810-818, DOI 10.1134/S0030400X16120249. - Cited References: 30. - This work was performed with financial support from RFBR, research project no. 13-02-00707. . - ISSN 0030-400X
Кл.слова (ненормированные):
Boron -- Crystalline materials -- Raman scattering -- Single crystals -- Internal vibration -- Molten state -- Oxygen complexes -- Phonon lines -- Polarized Raman spectra -- Glass
Аннотация: Polarized Raman spectra of single crystals of lead diborate, PbB4O7 (PBO), are studied in detail at 300 K. The TO-, LO-, and IO-phonon lines of the A1, A2, B1, and B2 symmetries in the Raman spectra of this compound are assigned. Changes in the Raman spectra of the internal vibrations of boron–oxygen complexes upon transition from the crystalline to the glassy and the molten states of PBO are observed. On the basis of the obtained results, the regularities in the formation of boron–oxygen complexes in glasses, melts, and crystals of the PbO · 2B2O3, SrO · 2B2O3, and Li2O · 2B2O3. diborate compositions are analyzed. © 2016, Pleiades Publishing, Ltd.

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Публикация на русском языке Соболь А. А. Спектроскопия комбинационного рассеяния света в кристаллическом, стеклообразном и расплавленном состояниях дибората свинца [Текст] / А. А. Соболь, В. Е. Шукшин, А. И. Зайцев // Оптика и спектроскопия : Наука, 2016. - Т. 121 № 6. - С. 871–880

Держатели документа:
Prokhorov General Physics Institute, Russian Academy of Sciences, Moscow, Russian Federation
Kirensky Institute of Physics, Siberian Branch of Russian Academy of Sciences, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Shukshin, V. E.; Zaitsev, A. I.; Зайцев, Александр Иванович
}
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538.915
Т 33


    Теоретическое исследование влияния деформации на электронную структуру монослоя гексагонального нитрида бора / М . В. Сержантова, А. А. Кузубов, А. С. Федоров [и др.] // Вестник Сибирского государственного аэрокосмического университета им. академика М.Ф. Решетнева. - 2011. - № 3. - С. 150-155 . - ISSN 1816-9724
   Перевод заглавия: Theoretical study of the influence of deformation on the electronic structure of a hexagonal boron nitride monolayer

ГРНТИ	29.19
УДК	538.915

Рубрики:

Кл.слова (ненормированные):
адатомы -- adatoms -- hexagonal boron nitride monolayer (h-bn) -- density functional theory (dft) -- electronic structure -- vacancies -- монослой гексагонального нитрида бора (h-bn) -- теория функционала плотности (dft) -- электронная структура -- вакансии
Аннотация: Работа посвящена исследованию влияния деформации на электронную структуру и свойства монослоя гексагонального нитрида бора, а также изучению поведения адатомов бора и азота на поверхности монослоя.
Work is devoted research of influence of deformation on electronic structure and properties of a monolayer hexagonal boron nitride, and also to behavior studying adatoms of boron and nitrogen on a monolayer surface.

РИНЦ
Держатели документа:
Институт физики имени Л. В. Киренского Сибирского отделения Российской академии наук
Институт цветных металлов и материаловедения Сибирского федерального университета
Сибирский государственный технологический университет

Доп.точки доступа:
Сержантова, Мария Викторовна; Serzhantova M.V.; Кузубов, Александр Александрович; Kuzubov, A. A.; Федоров, Александр Семенович; Fedorov, A. S.; Томилин, Феликс Николаевич; Tomilin, F. N.; Краснов, Павел Олегович; Krasnov P. O.
}
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    Magnesium Boride Nanotubes: Relative Stability and Atomic and Electronic Structure / P. B. Sorokin [et al.] // J. Phys. Chem. C. - 2010. - Vol. 114, Is. 11. - P. 4852-4856, DOI 10.1021/jp9112014. - Cited Reference Count: 38. - Гранты: P.B.S. and B.I.Y. acknowledge support by the Basic Energy Sciences division of the Department of Energy, award DE-SC0001479. L.A.C. was supported by the Russian Academy of Sciences, program No. 21. P.V.A ad P.B.S. also acknowledge the collaborative RFBR-JSPS grant No. 09-02-92107-R Phi. We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for the possibility of using a cluster computer for quantum chemical calculations. The geometry of all presented structures was visualized by commercial ChemCraft software (http://www.chemcraftprog.com). - Финансирующая организация: Basic Energy Sciences division of the Department of Energy [DE-SC0001479]; Russian Academy of Sciences [21]; RFBR-JSPS [09-02-92107-RPhi] . - MAR 25. - ISSN 1932-7447
Рубрики:
BORON
   PSEUDOPOTENTIALS
   FULLERENES
   SIMULATION
   FORM
Кл.слова (ненормированные):
Basic composition -- Bending behavior -- Comparative studies -- Diborides -- Energy analysis -- Energy minima -- Magnesium atom -- Magnesium boride -- MgB2 -- Relative stabilities -- Semiconducting behavior -- Small-diameter -- Staggered configuration -- Sub-lattices -- Bending (forming) -- Borides -- Boron -- Electronic properties -- Electronic structure -- Energy management -- Magnesium -- Nanotubes -- Density functional theory
Аннотация: A comparative study of file energies and the electronic structure of MgBx nanotubes is performed within the framework of the density functional theory. Different basic compositions (x = 2 for diboride and x = 3 for triboride) and different diameters (3 angstrom < D < 18 angstrom), as well the exterior, interior, and staggered placement of magnesium atoms, are considered. Energy analysis reveals a nontrivial bending behavior of the MgB2 sheets. such that the tubes with exterior and staggered configurations display the energy minima at certain small diameters (of the boron cage sublattice). The semiconducting behavior of narrow MgB2 nanotubes with exterior Mg position was observed.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77251 USA
Rice Univ, Dept Chem, Houston, TX 77251 USA
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Sorokin, P. B.; Avramov, P.V.; Yakobson, B.I.; Chernozatonskii, L.A.
}
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10.

Multicomponent flux growth and composition control of Cu2MnBO5:Ga ludwigites / E. Moshkina, A. Krylov, D. Kokh [et al.] // CrystEngComm. - 2022. - Vol. 24, Is. 19. - P. 3565-3575, DOI 10.1039/d2ce00258b. - Cited References: 26. - This study was supported by the Russian Science Foundation (Grant No. 21-72-00130). The Raman, X-ray, and EDX data were obtained using the analytical equipment of the Krasnoyarsk Regional Center of Research Equipment of the Federal Research Center “Krasnoyarsk Science Center SB RAS” . - ISSN 1466-8033
Кл.слова (ненормированные):
Bismuth compounds -- Boron compounds -- Copper compounds -- Crystal symmetry -- Energy dispersive spectroscopy -- Gallium -- Manganese oxide -- Positive ions -- Sodium compounds
Аннотация: To reach the concentration phase boundary between antiferromagnetic Cu2GaBO5 and ferrimagnetic Cu2MnBO5 ludwigites, solid solutions Cu2Mn1−xGaxBO5 (x = 0.05, 0.1, 0.15, 0.175) were grown by the flux technique using a multi-component solvent based on Bi2Mo3O12 with the addition of Na2B4O7 which significantly influenced the crystal formation and cation composition of the studied compounds. The content of the flux system was corrected taking into account the earlier established relationship of the partition coefficients of Mn2O3 and Ga2O3. The influence of the solvent components on the ludwigite crystallization was analyzed. The maximum size of the grown crystal was 1 × 1 × 4 mm3. The structure and cation composition of the grown compounds were studied using X-ray (X-ray diffraction, EDX (energy-dispersive X-ray spectroscopy)) and vibrational (Raman) spectroscopy techniques. The phase boundary of Cu2MnBO5–Cu2GaBO5 was found to be in the concentration range of x = 0.15–0.175, corresponding to a change in the monoclinic axis direction and a leap in the lattice parameters. The symmetry evolution of metal–oxygen octahedra for four nonequivalent cation positions was analyzed, and the unique crystal structure of Cu2MnBO5 demonstrated high rigidity relative to the introduction of Ga3+ cations. The polarized Raman spectra of monoclinic ludwigites were obtained and studied for the first time. A comparison of the spectra of the studied samples in both phases and orthorhombic ludwigites was made. A number of spectral features due to the monoclinic distortions in the crystal were found. In agreement with the Raman experiment, the concentration phase boundary was close to 0.15.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian State University of Science and Technologies, Krasnoyarsk, 660037, Russian Federation
Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Far Eastern State Transport University, Khabarovsk, 680021, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
St Petersburg University, St Petersburg, 199034, Russian Federation

Доп.точки доступа:
Moshkina, E. M.; Мошкина, Евгения Михайловна; Krylov, A. S.; Крылов, Александр Сергеевич; Kokh, D.; Shabanova, K.; Molokeev, M. S.; Молокеев, Максим Сергеевич; Bovina, A. F.; Бовина, Ася Федоровна; Plyaskin, M.; Пляскин, Михаил Е.; Rostovtsev, N.; Bezmaternykh, L. N.; Безматерных, Леонард Николаевич
}
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11.

    Destruction of long-range magnetic order in an external magnetic field and the associated spin dynamics in Cu2GaBO5 and Cu2AlBO5 ludwigites / A. A. Kulbakov, R. Sarkar, O. Janson [et al.] // Phys. Rev. B. - 2021. - Vol. 103, Is. 2. - Ст. 024447, DOI 10.1103/PhysRevB.103.024447. - Cited References: 46. - We thank U. Nitzsche for technical assistance. This project was funded in part by the German Research Foundation (DFG) under Grant IN 209/9-1, via Project C03 of the Collaborative Research Center SFB 1143 (project-id 247310070) at the TU Dresden, and the Würzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum Matter—ct.qmat (EXC 2147, project-id 390858490). O.J. was supported by the Leibniz Association through the Leibniz Competition . - ISSN 2469-9950
   Перевод заглавия: Разрушение дальнего магнитного порядка во внешнем магнитном поле и связанная с ним спиновая динамика в людвигитах Cu2GaBO5 и Cu2AlBO5
Кл.слова (ненормированные):
Aluminum compounds -- Antiferromagnetic materials -- Antiferromagnetism -- Band structure -- Copper compounds -- Crystal structure -- Density functional theory -- Gallium compounds -- Magnetic fields -- Neutron diffraction -- Neutron scattering -- Spin fluctuations -- Spin glass -- Temperature -- Antiferromagnetic exchange -- Antiferromagnetic orderings -- Brillouin zone boundary -- External magnetic field -- Long range magnetic order -- Long-range-ordered state -- Quantum spin systems -- Two-dimensional spin model -- Boron compounds
Аннотация: The quantum spin systems Cu2M′BO5 (M′=Al,Ga) with the ludwigite crystal structure consist of a structurally ordered Cu2+ sublattice in the form of three-leg ladders, interpenetrated by a structurally disordered sublattice with a statistically random site occupation by magnetic Cu2+ and nonmagnetic Ga3+ or Al3+ ions. A microscopic analysis based on density-functional-theory calculations for Cu2GaBO5 reveals a frustrated quasi-two-dimensional spin model featuring five inequivalent antiferromagnetic exchanges. A broad low-temperature 11B nuclear magnetic resonance points to a considerable spin disorder in the system. In zero magnetic field, antiferromagnetic order sets in below TN≈4.1 K and ∼2.4 K for the Ga and Al compounds, respectively. From neutron diffraction, we find that the magnetic propagation vector in Cu2GaBO5 is commensurate and lies on the Brillouin-zone boundary in the (H0L) plane, qm=(0.45,0,−0.7), corresponding to a complex noncollinear long-range ordered structure with a large magnetic unit cell. Muon spin relaxation is monotonic, consisting of a fast static component typical for complex noncollinear spin systems and a slow dynamic component originating from the relaxation on low-energy spin fluctuations. Gapless spin dynamics in the form of a diffuse quasielastic peak is also evidenced by inelastic neutron scattering. Most remarkably, application of a magnetic field above 1 T destroys the static long-range order, which is manifested in the gradual broadening of the magnetic Bragg peaks. We argue that such a crossover from a magnetically long-range ordered state to a spin-glass regime may result from orphan spins on the structurally disordered magnetic sublattice, which are polarized in magnetic field and thus act as a tuning knob for field-controlled magnetic disorder.

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Держатели документа:
Institut fur Festkorper- und Materialphysik, Technische Universitat Dresden, Dresden, 01069, Germany
Wurzburg-Dresden Cluster of Excellence on Complexity and Topology in Quantum Matter - Ct.qmat, TU Dresden, Dresden, 01069, Germany
Institute for Theoretical Solid State Physics, IFW Dresden, Dresden, 01069, Germany
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok 50, Krasnoyarsk, 660036, Russian Federation
Laboratory for Muon Spin Spectroscopy, Paul Scherrer Institute, Villigen PSI, CH-5232, Switzerland
Institute for Quantum Phenomena in Novel Materials, Helmholtz-Zentrum Berlin fur Materialen und Energie GmbH, Hahn-Meitner-Platz 1, Berlin, 14109, Germany
Max Planck Institute for Chemical Physics of Solids, Nothnitzer Str. 40, Dresden, 01187, Germany
Zavoisky Physical-Technical Institute, FRC Kazan Scientific Center of RAS, Sibirsky tract 10/7, Kazan, 420029, Russian Federation
Fakultat Chemie und Lebensmittelchemie, Technische Universitat Dresden, Dresden, 01069, Germany
Julich Center for Neutron Science at MLZ, Forschungszentrum Julich GmbH, Lichtenbergstra?e 1, Garching, 85748, Germany

Доп.точки доступа:
Kulbakov, A. A.; Sarkar, R.; Janson, O.; Dengre, S.; Weinhold, T.; Moshkina, E. M.; Мошкина, Евгения Михайловна; Portnichenko, P. Y.; Luetkens, H.; Yokaichiya, F.; Sukhanov, A. S.; Eremina, R. M.; Schlender, P.; Schneidewind, A.; Klauss, H. -H.; Inosov, D. S.
}
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12.

Crystal formation of Cu-Mn-containing oxides and oxyborates in bismuth-boron fluxes diluted by MoO3 and Na2CO3 / E. Moshkina [et al.] // J. Cryst. Growth. - 2018. - Vol. 503. - P. 1-8, DOI 10.1016/j.jcrysgro.2018.09.011. - Cited References: 26. - This study was supported by Russian Foundation for Basic Research (RFBR) according to the research project No. 17-02-00953 A. . - ISSN 0022-0248
Кл.слова (ненормированные):
Characterization -- Growth from solutions -- Single crystal growth -- Manganites -- Magnetic materials
Аннотация: The high-temperature crystallizing phases of fluxes (molten solutions) based on Bi2O3:MoO3 = 1:3 and diluted by Na2CO3 and B2O3 (under varying of Na2CO3:B2O3), and by CuO and Mn2O3 (0 ≤ Mn2O3:CuO ≤ 5) are studied. The conditions of the stable crystallization of Mn2+1−xCuxMoO4, Mn23+O3, Mn2+Mn23+O4, Mn2+1−xCuxMn3+BO4 and Mn2+2−xCuxMn3+BO5 have been found. The influence of MoO3 and Na2CO3 to the crystallization processes of Mn2+- and Mn3+-containing Mn2+1−xCuxMoO4 and Mn2+Mn23+O4 and Mn23+O3 are clarified. The occurrence of the chemical bonds of these types at the crystallization of Mn-heterovalent Mn2+1−xCuxMn3+BO4 and Mn2+2−xCuxMn3+BO5 oxyborates is studied. Single crystal growth techniques of these oxyborates are suggested. The results of the structural and magnetic characterization of some discussed compounds are presented.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian State University of Science and Technologies, Krasnoyarsk, 660037, Russian Federation
V.S. Sobolev Institute of Geology and Mineralogy, SB RAS, Novosibirsk, 630090, Russian Federation
Novosibirsk State University, Novosibirsk, 630090, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Far Eastern State Transport University, Khabarovsk, 680021, Russian Federation

Доп.точки доступа:
Moshkina, E. M.; Мошкина, Евгения Михайловна; Seryotkin, Y.; Bovina, A. F.; Бовина, Ася Федоровна; Molokeev, M. S.; Молокеев, Максим Сергеевич; Eremin, E. V.; Еремин, Евгений Владимирович; Belskaya, N.; Bezmaternykh, L. N.; Безматерных, Леонард Николаевич
}
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13.

    Pressure-Induced Structural Transition to the Polar Phase in GdFe3(BO3)4 / I. S. Lyubutin [et al.] // Cryst. Growth Des. - 2019. - Vol. 19, Is. 12. - P. 6935-6944, DOI 10.1021/acs.cgd.9b00609. - Cited References: 39. - The authors express their deep gratitude to Prof. S. G. Ovchinnikov for initiating this work and fruitful discussions. These studies were performed with the support of the Ministry of Science and Higher Education within the State assignment FSRC "Crystallography and Photonics" RAS in part for the synchrotron Mössbauer measurements. Support from RFBR Grant No. 17-02-00766 in part for the Raman spectroscopy measurements and from No. 18-02-00696 in part for the theoretical calculations is also acknowledged. For preparation and tests of high-pressure cells, (39) the facilities of Center for Collective Use “Accelerator Center for Neutron Research of the Structure of Substance and Nuclear Medicine” of the INR RAS were used. . - ISSN 1528-7483
   Перевод заглавия: Индуцированный давлением структурный переход в полярную фазу в GdFe3(BO3)4
Кл.слова (ненормированные):
Boron -- Crystal lattices -- Ferroelectricity -- Ions -- Iron compounds
Аннотация: The GdFe3(BO3)4 crystal has attracted great interest as a magnetic-field-induced multiferroic. In this paper, we show that the multiferroic properties in this crystal can be induced by high pressure. At high pressures up to 50 GPa, created in diamond anvil cells, the structural and vibrational (phonon) properties of the GdFe3(BO3)4 crystal were studied. The structural phase transition was detected at about 23–25 GPa by Raman and synchrotron Mössbauer (NFS) spectroscopy. First-principle calculations of the crystal lattice dynamics at pressures below and above the structural transition were carried out. It was established that at pressures above the structural transition, the space group R32 of GdFe3(BO3)4 is changed to the polar space group R3, and the crystal becomes a ferroelectric. At the R32 → R3 transition, the displacement of the boron ion B(2) and oxygen O results in the formation of boron–oxygen B(2)O4 tetrahedrons instead of the plane BO3 triangles. Meanwhile, the triangle oxygen environment of boron in the site B(1) remains unchanged. The nearest environment of the gadolinium ion also changes significantly. Instead of six oxygen ions in the R32 phase, the nearest surroundings of Gd in the R3 phase consist of nine oxygen ions forming a complex polyhedron. A large hysteresis of the transition indicates that this crystal remains a ferroelectric with a decrease in pressure to about ambient pressure.

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Держатели документа:
Shubnikov Institute of Crystallography of FSRC Crystallography and Photonics RAS, Moscow, 119333, Russian Federation
Institute for Nuclear Research, Russian Academy of Sciences, Troitsk, Moscow, 108840, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
REC Functional Nanomaterials, Immanuel Kant Baltic Federal University, Kaliningrad, 236041, Russian Federation

Доп.точки доступа:
Lyubutin, I. S.; Gavriliuk, A. G.; Andryushin, N. D.; Андрюшин, Никита Дмитриевич; Pavlovskiy, M. S.; Павловский, Максим Сергеевич; Zinenko, V. I.; Зиненко, Виктор Иванович; Lyubutina, M. V.; Troyan, I. A.; Smirnova, E. S.
}
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14.

Non-chemical fluorination of hexagonal boron nitride by high-energy ion irradiation / S. Entani [et al.] // Nanotechnology. - 2020. - Vol. 31, Is. 12. - Ст. 125705, DOI 10.1088/1361-6528/ab5bcc. - Cited References: 53 . - ISSN 0957-4484. - ISSN 1361-6528
Кл.слова (ненормированные):
Hexagonal boron nitride -- heteroatom doping -- high-energy ion irradiation -- near edge X-ray absorption fine structure -- ab initio calculation
Аннотация: Two-dimensional materials such as hexagonal boron nitride (h-BN) and graphene have attracted wide attention in nanoelectronics and spintronics. Since their electronic characteristics are strongly affected by the local atomic structure, the heteroatom doping could allows us to tailor the electronic and physical properties of two-dimensional materials. In this study, a non-chemical method of heteroatom doping into h-BN under high-energy ion irradiation was demonstrated for the LiF/h-BN/Cu heterostructure. Spectroscopic analysis of chemical states on the relevant atoms revealed that 6 ± 2% fluorinated h-BN are obtained by the irradiation of 2.4 MeV Cu2+ ions with the fluence up to 1014 ions/cm2. It was shown that the high-energy ion irradiation leads to a single-sided fluorination of h-BN by the formation of the fluorinated sp 3-hybridized BN.

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Держатели документа:
National Institutes for Quantum and Radiological Science and Technology Takasaki Advanced Radiation Research Institute, Takasaki, 370-1292, JAPAN
National University of Science and Technology MISiS, Moscow, RUSSIAN FEDERATION
Kirensky Institute of Physics, Krasnoyarsk, RUSSIAN FEDERATION
Ritsumeikan University College of Science and Engineering Graduate School of Science and Engineering, Kusatsu, Shiga, JAPAN
Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577, Sendai, JAPAN
Research Institute for Applied Mechanics, Kyushu University, Kasuga, JAPAN
National Institutes for Quantum and Radiological Science and Technology Takasaki Advanced Radiation Research Institute, Takasaki, JAPAN
Inorganic Nanomaterials lab, Nacional'nyj issledovatel'skij tehnologiceskij universitet MISiS, Moscow, Moscow, RUSSIAN FEDERATION

Доп.точки доступа:
Entani, Shiro; Larionov, K. V.; Ларионов, Константин В.; Popov, Z. I.; Попов, Захар Иванович; Takizawa, Masaru; Mizuguchi, Masaki; Watanabe, Hideo; Li, Songtian; Naramoto, Hiroshi; Sorokin, Pavel B.; Sakai, Seiji
}
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15.

Synthesis and investigation of boron-doped fullerene and scandium-containing fullerene / G. N. Churilov [et al.] // Tech. Phys. Lett. - 2003. - Vol. 29, Is. 2. - P. 168-170, DOI 10.1134/1.1558758. - Cited References: 7 . - ISSN 1063-7850

РУБ Physics, Applied

Аннотация: We report on the plasmachemical synthesis of fullerene derivatives containing boron and scandium. The synthesis was conducted at atmospheric pressure in a carbon-helium plasma jet generated by an RF arc. (C) 2003 MAIK "Nauka / Interperiodica".

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Div, Krasnoyarsk, Russia
Russian Acad Sci, NS Kurnakov Gen & Inorgan Chem Inst, Moscow, Russia
ИФ СО РАН
Kirensky Institute of Physics, Siberian Division, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
Kurnakov Inst. of Gen./Inorg. Chem., Russian Academy of Sciences, Moscow, Russian Federation

Доп.точки доступа:
Churilov, G. N.; Чурилов, Григорий Николаевич; Alikhanyan, A. S.; Nikitin, M. I.; Glushchenko, G. A.; Глущенко, Гарий Анатольевич; Vnukova, N. G.; Внукова, Наталья Григорьевна; Bulina, N. V.; Булина, Наталья Васильевна; Emelina, A. L.
}
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16.

Contact-induced spin polarization in BNNT(CNT)/TM (TM=Co, Ni) nanocomposites / A. A. Kuzubov [et al.] // J. Appl. Phys. - 2014. - Vol. 116, Is. 8. - Ст. 084309, DOI 10.1063/1.4894157. - Cited References: 21. - This work was supported by the Russian Scientific Fund, Project No. 14-13-00139. The authors would like to thank Institute of Computational Modelling of SB RAS, Krasnoyarsk; Joint Supercomputer Center of RAS, Moscow; the HPC Research Department and Center of Equipment for Joint Use of Siberian Federal University, Krasnoyarsk; Siberian Supercomputer Center (SSCC) of SB RAS, Novosibirsk; and Laboratory of Parallel Information Technologies 21 of Research Computing Center of Moscow State University (the SKIF MSU "Chebyshev" system) for providing the access to their supercomputers. . - ISSN 0021-8979. - ISSN 1089-7550

РУБ Physics, Applied
Рубрики:
TOTAL-ENERGY CALCULATIONS
   HEXAGONAL BORON-NITRIDE
   WAVE BASIS-SET
   AB-INITIO
   PSEUDOPOTENTIALS
   DISPERSION
   NANOTUBE
   NI(111)
Аннотация: The interaction between carbon and BN nanotubes (NT) and transition metal Co and Ni supports was studied using electronic structure calculations. Several configurations of interfaces were considered, and the most stable ones were used for electronic structure analysis. All NT/Co interfaces were found to be more energetically favorable than NT/Ni, and conductive carbon nanotubes demonstrate slightly stronger bonding than semiconducting ones. The presence of contact-induced spin polarization was established for all nanocomposites. It was found that the contact-induced polarization of BNNT leads to the appearance of local conductivity in the vicinity of the interface while the rest of the nanotube lattice remains to be insulating. (c) 2014 AIP Publishing LLC.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian State Technol Univ, Krasnoyarsk 660049, Russia
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuklin, A. V.; Куклин, Артем Валентинович; Mikhaleva, N. S.; Михалева, Наталья Сергеевна; Tomilin, F. N.; Томилин, Феликс Николаевич; Sakai, S.; Entani, S.; Matsumoto, Y.; Naramoto, H.; Russian Scientific Fund [14-13-00139]
}
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17.

Atomic structure and physical properties of fused porphyrin nanoclusters / P. V. Avramov [et al.] // J. Porphyr. Phthalocyanines. - 2014. - Vol. 18, Is. 7. - P. 552-568, DOI 10.1142/S1088424614500291. - Cited References: 66. - This work was supported by JAEA Research fellowship (P. V. A.). P. V. A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. This work was supported by the Russian Scientific Foundation, Project No. 14-13-00139. Authors are grateful for Prof. S. G. Ovchinnikov for fruitful discussions. . - ISSN 1088-4246. - ISSN 1099-1409

РУБ Chemistry, Multidisciplinary
Рубрики:
AUGMENTED-WAVE METHOD
   HOLONOMIC QUANTUM COMPUTATION
   INITIO MOLECULAR-DYNAMICS
   VAPOR ABSORPTION SPECTRA
   BORON-NITRIDE NANOTUBES
   ELECTRONIC-STRUCTURE
   REDOX REACTIONS
   EXCITED-STATES
   SPIN-STATES
   GRAPHENE
Кл.слова (ненормированные):
nanoclusters -- fused porphyrins -- electronic structure -- mechanical properties
Аннотация: The atomic and electronic structures, mechanical properties and potential barriers of formation of a set of meso–meso β–β fused porphyrin/metalloporphyrin nanopages, nanotapes, nanotubes and 2D nanofabrics were studied by GGA LC-DFT technique using cluster and PBC models. The porphyrin pages of the nanoclusters are connected with each other by graphene fragments formed by meso–meso β–β links. Fusion of all the edges of six porphyrin/metalloporphyrin units produces a novel ~ 1 nm sized molecule of cubic symmetry with a hollow cage inside. It was found that all studied nanoclusters are metastable with formation energies 0.36–7.57 kcal/mol per atom. Under applied mechanical stress, the nanoclusters exhibit superelastic and ultrastrong properties with binding graphene fragments being the weakest links for mechanical rupture. Depending on the spin-dependent reaction pathways, the hollow caged nanoclusters exhibit almost zero or low potential energy barriers (1–10 kcal/mol) during the initial stages of self-assembly. All nanoclusters exibit the main features of the electronic structures of the parent porphyrins, in particular the nature of HOMO/LUMO states and the relative energetic positions of the metal d states. The induced curvature of the hollow cage nanoclusters leads to admixture of more than 2% of the dπ⊥ states to the dσ energy region and formation of vacant superatomic molecular orbitals of d character in cubic ligand field. The Fe-derived hollow-caged nanoclusters reveal extremely high spin states with small energy differences between ferromagnetic and antiferromagnetic configurations, which can be utilized for quantum holonomic computations.

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Держатели документа:
Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Tomsk State Univ, Tomsk 634050, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Sakai, S.; Ohtomo, M.; Entani, S.; Matsumoto, Y.; Eleseeva, N. S.; Елисеева, Наталья Сергеевна; Pomogaev, V. A.; Naramoto, H.; JAEA Research fellowship; Russian Scientific Foundation [14-13-00139]
}
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18.

Boron mobility in sintered (Pr, Dy)–(Fe, Co)–B materials with a high cobalt content / E. N. Kablov [et al.] // Russ. Metall. (Metally). - 2014. - Vol. 2014, Is. 9. - P. 721–724, DOI 10.1134/S0036029514090080. - Cited References: 15 . - ISSN 0036-0295. - ISSN 1555-6255
Аннотация: Sintered (Pr, Dy)–(Fe1 – yCoy)–B materials with up to y ≈ 0.5 atomic fractions have been studied. Boron is found to be a movable element, and its diffusion between principal magnetic phase A and other boron containing phases determines the properties of the materials. The structure of principal magnetic phase grains is sufficiently complex: their periphery is enriched in boron. The enrichment is shown to cause a decrease in the coercive force of the materials to zero after sintering.

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Публикация на русском языке Подвижность бора в спеченных материалах (Pr,Dy)-(Fe,Co)-B с высоким содержанием кобальта [Текст] / Е. Н. Каблов [и др.] // Металлы : НПП "Элиз", 2014. - № 5. - С. 47-51

Держатели документа:
All-Russia Scientific Research Institute of Aviation Materials, ul. Radio 17, Moscow, 105005, Russian Federation
Kirenskii Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, bld. 38, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Kablov, E. N.; Piskorskii, V. P.; Valeev, R. A.; Ospennikova, O. G.; Rezchikova, I. I.; Volkov, N. V.; Волков, Никита Валентинович; Shaikhutdinov, K. A.; Шайхутдинов, Кирилл Александрович
}
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19.

    Kuzubov, A. A.
    Ab initio investigation of a new boron nitride allotrope / A. A. Kuzubov, L. V. Tikhonova, A. S. Fedorov // Phys. Status Solidi B. - 2014. - Vol. 251, Is. 6. - P. 1282-1285, DOI 10.1002/pssb.201350389. - Cited References: 31. - We acknowledge support of the Russian Foundation for Basic Research through Grant No. 12-02-00640. Also, we thank the Institute of Computer Modeling (Siberian Division, Russian Academy of Sciences, Krasnoyarsk), the Joint Supercomputer Center of the Russian Academy of Sciences (Moscow), the computer cluster "Chebyshev" of the Moscow State University (Moscow), and the supercomputer of the Institute of Space and Information Technologies of the Siberian Federal University for providing an opportunity to use their computers for performing all calculations. . - ISSN 0370-1972. - ISSN 1521-3951
Рубрики:
AUGMENTED-WAVE METHOD
   MOLECULAR-DYNAMICS
   TRANSITION
   METALS
Кл.слова (ненормированные):
boron nitride -- computational materials science -- density functional theory -- elastic properties -- superhard materials
Аннотация: A new allotropic superhard and superdense structure of sp3-bonded boron nitride (hP3-BN) is proposed. Geometric electronic, elastic, and optical properties of the structure are investigated by density functional theory generalized gradient approximation (DFT-GGA) calculations. It is shown that the structure is an insulator with a band gap of 5.06 eV; is density is 5.03% higher than that of cubic boron nitride (c-BN) and its bulk modulus is 2.25% higher than that of c BN. The calculated hP3-BN refractive index in the range 200-800 nm is significantly higher than the indexes of diamond and all known carbon allotropes, expect for the analogous carbon h-P3 structure, and it has a large optical dispersion. In the range above 800 nm the refractive index changes from 2.60 to 2.35. (C) WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Inst Phys, Krasnoyarsk 660036, Russia
Krasnoyarsk Railway Transport Inst, Krasnoyarsk 660028, Russia

Доп.точки доступа:
Tikhonova, L. V.; Fedorov, A. S.; Федоров, Александр Семенович; Кузубов, Александр Александрович; Russian Foundation for Basic Research [12-02-00640]
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20.

Contact-induced spin polarization in graphene/h-BN/Ni nanocomposites / P. V. Avramov [et al.] // J. Appl. Phys. - 2012. - Vol. 112, Is. 11. - Ст. 114303. - P. , DOI 10.1063/1.4767134. - Cited References: 47. - This work was supported by JAEA Research fellowship (P.V.A.). P.V.A. also acknowledges JAEA ASRC and Molecular Spintronics Group for hospitality and fruitful collaboration. The authors are grateful to the ICS SB RAS and SFU CC (Krasnoyarsk), ISC RAS and MSU CRC, (SKIF MSU "Chebyshev", Moscow) for computer resources. This work was partially supported by the RFBR grant 12-02-31417. . - ISSN 0021-8979

РУБ Physics, Applied + Boron nitride + Electronic structure + Nanocomposites + Plates (structural components) + Spin polarization + Graphene
Рубрики:
HEXAGONAL BORON-NITRIDE
   TRILAYER GRAPHENE
   NI(111) SURFACE
   GRAPHITE
   APPROXIMATION
   SPINTRONICS
   DIFFRACTION
   SIMULATION
   SUBSTRATE
   CARBON
Аннотация: Atomic and electronic structure of graphene/Ni(111), h-BN/Ni(111) and graphene/h-BN/Ni(111) nanocomposites with different numbers of graphene and h-BN layers and in different mutual arrangements of graphene/Ni and h-BN/Ni at the interfaces was studied using LDA/PBC/PW technique. Using the same technique corresponding graphene, h-BN and graphene/h-BN structures without the Ni plate were calculated for the sake of comparison. It was suggested that C-top:C-fcc and N-top:B-fcc configurations are energetically favorable for the graphene/Ni and h-BN/Ni interfaces, respectively. The Ni plate was found to induce a significant degree of spin polarization in graphene and h-BN through exchange interactions of the electronic states located on different fragments. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4767134]

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Держатели документа:
[Avramov, Pavel V.
Sakai, Seiji
Ohtomo, Manabu
Entani, Shiro
Matsumoto, Yoshihiro
Naramoto, Hiroshi] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan
[Avramov, Pavel V.
Kuzubov, A. A.
Eleseeva, Natalia S.] LV Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Sakai, Seiji; Ohtomo, Manabu; Entani, Shiro; Matsumoto, Yoshihiro; Naramoto, Hiroshi; Eleseeva, N. S.; Елисеева, Наталья Сергеевна
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