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Why the magnetite-gold core-shell nanoparticles are not quite good and how to improve them / A. E. Sokolov, O. S. Ivanova, A. S. Fedorov [et al.] // Phys. Solid State. - 2021. - Vol. 63, Is. 10. - P. 1536-1540, DOI 10.1134/S1063783421090365. - Cited References: 35. - This study was supported by the Russian Foundation for Basic Research, project no. 19-52-52002, and the Ministry of Science and Technology of Taiwan, projects MOST nos. 109-2112-M-153-003 and 108-2923-M-153-001-MY3 . - ISSN 1063-7834. - ISSN 1090-6460

РУБ Physics, Condensed Matter
Рубрики:
IRON-OXIDE NANOPARTICLES
   TOTAL-ENERGY CALCULATIONS
   STABILITY
   DESIGN
Кл.слова (ненормированные):
core-shell magnetic nanoparticles -- magnetite-gold interface -- magnetite-titanium-gold trilayer
Аннотация: The nature of the formation of a chemical bond at the magnetite-gold interface has been studied. The geometric structure and the electronic and magnetic properties of plane layers consisting of magnetite Fe3O4 and gold have been investigated using the DFT-GGA calculation. It has been found that the specific energy and the wetting parameter of the magnetite-gold interface are negative, which leads to the island growth of small Au particles on the Fe3O4 surface. The role of an intermediate thin titanium layer between magnetite and gold has been discussed. The specific energy and wetting parameter of the magnetite-titanium (for thin Ti layers) and magnetite-titanium-gold interfaces are positive. It has been suggested that an intermediate thin titanium layer at the interface between the magnetite nanoparticle surface and the gold layer will make it possible to obtain magnetite nanoparticles with a continuous gold coating.

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Публикация на русском языке Почему наночастицы магнетит/золото со структурой ядро-оболочка недостаточно хороши и как их улучшить [Текст] / А. Э. Соколов, О. С. Иванова, А. С. Федоров [и др.] // Физ. тверд. тела. - 2021. - Т. 63 Вып. 9. - С. 1367-1371

Держатели документа:
Russian Acad Sci, Krasnoyarsk Sci Ctr, Kirensky Inst Phys, Siberian Branch, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.
Tomsk State Univ, Tomsk 634050, Russia.
Natl Pingtung Univ, Pingtung 90003, Pingtung County, Taiwan.

Доп.точки доступа:
Sokolov, A. Е.; Соколов, Алексей Эдуардович; Ivanova, O. S.; Иванова, Оксана Станиславовна; Fedorov, A. S.; Федоров, Александр Семенович; Kovaleva, E. A.; Vysotin, M. A.; Высотин, Максим Александрович; Lin, C-R; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [19-52-52002]; Ministry of Science and Technology of TaiwanMinistry of Science and Technology, Taiwan [109-2112-M-153-003, 108-2923-M-153-001-MY3]
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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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Trimetallic magnetite-Ti-Au nanoparticle formation: A theoretical approach / A. S. Fedorov, E. A. Kovaleva, A. E. Sokolov [et al.] // Mater. Chem. Phys. - 2021. - Vol. 271. - Ст. 124847, DOI 10.1016/j.matchemphys.2021.124847. - 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 . - ISSN 0254-0584
Кл.слова (ненормированные):
Magnetite -- Gold core-shell nanoparticles -- DFT calculations -- Magnetite -- Nanomedicine
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.

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Держатели документа:
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Tomsk State University, Tomsk, 634050, Russian Federation
National Pingtung University, Pingtung City, Pingtung County 90003, Taiwan

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Kovaleva, E. A.; Sokolov, A. Е.; Соколов, Алексей Эдуардович; Visotin, M. A.; Высотин, Максим Александрович; Lin, C. R.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич
}
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Theoretical investigation of the prospect to tailor ZnO electronic properties with VP thin films / A. S. Kholtobina, E. A. Kovaleva, J. Melchakova [et al.] // Nanomaterials. - 2021. - Vol. 11, Is. 6. - Ст. 1412, DOI 10.3390/nano11061412. - Cited References: 75. - This research was funded by the Russian Science Foundation, grant number 20-73-00179. The authors would like to thank the Information Technology Centre, Novosibirsk State University for providing access to their supercomputers . - ISSN 2079-4991
Кл.слова (ненормированные):
ZnO -- vanadium phosphide -- thin films -- nanocomposite -- photocatalysts -- density functional theory
Аннотация: The atomic and electronic structure of vanadium phosphide one-to four-atomic-layer thin films and their composites with zinc oxide substrate are modelled by means of quantum chemistry. Favorable vanadium phosphide to ZnO orientation is defined and found to remain the same for all the structures under consideration. The electronic structure of the composites is analyzed in detail. The features of the charge and spin density distribution are discussed.

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Держатели документа:
Materials Science and Engineering, Industrial Engineering & Management School, KTH Royal Institute of Technology, Brinellvagen 23, Stockholm, 11428, Sweden
Kirensky Institute of Physics, Federal Research Center KSC Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, bld. 38, Krasnoyarsk, 660036, Russian Federation
Faculty of Physics, Tomsk State University, 36 Lenin Ave, Tomsk, 634050, Russian Federation

Доп.точки доступа:
Kholtobina, A. S.; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Melchakova, J.; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Kuzubov, A. A.; Кузубов, Александр Александрович
}
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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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Theoretical investigation of the adsorption and diffusion of hydrogen on the surface and in the bulk of the intermetallic compound Mg2Ni / A. A. Kuzubov [et al.] // Phys. Solid State. - 2014. - Vol. 56, Is. 10. - P. 2035-2042, DOI 10.1134/S1063783414100187. - Cited References: 30 . - ISSN 1063-7834. - ISSN 1090-6460

РУБ Physics, Condensed Matter
Рубрики:
STORAGE MATERIAL Mg2NiH4
   INITIO MOLECULAR-DYNAMICS
   AUGMENTED-WAVE METHOD
   MINIMUM ENERGY PATHS
   ELASTIC BAND METHOD
   TEMPERATURE STRUCTURE
   SADDLE-POINTS
   ALLOYS
   TRANSITION
   MAGNESIUM
Аннотация: The intermetallic compound Mg2Ni as a potential material for hydrogen storage has been investigated theoretically. The sorption and diffusion of a hydrogen atom in the bulk and on the surface of this material, as well as the step-by-step process of dissociative chemisorption of a H-2 molecule on the surface, have been considered. The dependence of the sorption energy of atomic hydrogen on the structural characteristics of the intermetallic compound Mg2Ni has been analyzed.

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Публикация на русском языке Теоретическое изучение сорбции и диффузии водорода на поверхности и в объеме интерметаллида Mg2Ni [Текст] / А. А. Кузубов [и др.] // Физ. тверд. тела. - 2014. - T. 56 Вып. 10. - С. 1970-1977

Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia
Siberian State Technol Univ, Krasnoyarsk 660049, Russia

Доп.точки доступа:
Kuzubov, A. A.; Кузубов, Александр Александрович; Eliseeva, N. S.; Krasnov, P. O.; Краснов, Павел Олегович; Kuklin, A. V.; Куклин, Артем Валентинович; Kovaleva, E. A.; Kholtobina, A. S.
}
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Theoretical investigation of molecular and electronic structures of buckminsterfullerene-silicon quantum dot systems / A. S. Fedorov [et al.] // J. Phys. Chem. A. - 2016. - Vol. 120, Is. 49. - P. 9767-9775, DOI 10.1021/acs.jpca.6b06959. - Cited References:20. - The work was supported by Ministry of Education and Science of Russia (Russian-Japanese joined project, Agreement 14.613.21.0010, ID RFMEFI61314X0010). We are grateful to the Joint Supercomputer Center of Russian Academy of Sciences, Moscow and Siberian Supercomputer Center of SB RAS, Novosibirsk for the opportunity to use their computer clusters to perform the calculations. S.I. acknowledges partial support from a JST CREST grant. . - ISSN 1089-5639

РУБ Chemistry, Physical + Physics, Atomic, Molecular & Chemical
Рубрики:
Si
NANOPARTICLES
DYNAMICS
Аннотация: Density functional theory (DFT) and density functional tight binding (DFTB) molecular dynamics Density functional theory (DFT) and density functional tight binding (DFTB) molecular dynamics (DFTB/MD) simulations of embedding and relaxation of buckminsterfullerene C60 molecules chemisorbed on (001) and (111) surfaces and inside bulk silicon lattice were performed. DFT calculations of chemisorbed fullerenes on both surfaces show that the C60 molecule deformation was very small and the C60 binding energies were roughly ∼4 eV. The charge analysis shows that the C60 molecule charges on (001) and (111) surfaces were between −2 and −3.5 electrons, respectively, that correlates well with the number of C–Si bonds linking the fullerene molecule and the silicon surface. DFT calculations of the C60 molecule inside bulk silicon confirm that the C60 molecule remains stable with the deformation energy values of between 11 and 15 eV for geometries with different C60 configurations. The formation of some C–Si bonds causes local silicon amorphization and corresponding electronic charge uptake on the embedded fullerene cages. Charge analysis confirms that a single C60 molecule can accept up to 20 excessive electrons that can be used in practice, wherein the main charge contribution is located on the fullerene’s carbon atoms bonded to silicon atoms. These DFT calculations correlate well with DFTB/MD simulations of the embedding process. In this process, the C60 molecule was placed on the top of the Si(111) surface, and it was further exposed by a stream of silicon dimers, resulting in subsequent overgrowth by silicon.

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Держатели документа:
Siberian Branch RAS, Fed Res Ctr KSC, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, 79 Svobodny Prospect, Krasnoyarsk 660041, Russia.
Univ Bremen, Bremen Ctr Cormputat Mat Sci, D-28359 Bremen, Germany.
Nagoya Univ, Grad Sch Sci, Inst Transformat Biomol WPI ITbM, Nagoya, Aichi 4648602, Japan.
Nagoya Univ, Grad Sch Sci, Dept Chem, Nagoya, Aichi 4648602, Japan.
Atotech Deutschland GmbH, D-10553 Berlin, Germany.

Доп.точки доступа:
Fedorov, A. S.; Федоров, Александр Семенович; Kuzubov, A. A.; Кузубов, Александр Александрович; Kholtobina, A. S.; Kovaleva, E. A.; Knaup, J.; Irle, S.
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The technology and setup for high-throughput synthesis of endohedral metal fullerenes / D. I. Chervyakova [et al.] // Proceedings of the Scientific-Practical Conference "Research and Development - 2016". - 2016. - P. 481-489, DOI 10.1007/978-3-319-62870-7_51 . - ISSN 978-3-319
Аннотация: The article presented the technology and setup for high-throughput synthesis of carbon nanostructures. It was shown that the plasma-chemical synthesis of fullerenes and endohedral metallofullerenes (EMF) in high-frequency arc discharge can be controlled by changing helium pressure in the chamber. The methods of extraction using Lewis acids and separation of individual EMF by HPLC were suggested as the most effective.

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Доп.точки доступа:
Chervyakova, D. I.; Churilov, G. N.; Чурилов, Григорий Николаевич; Dudnik, A. I.; Дудник, Александр Иванович; Glushenko, G. A.; Глущенко, Гарий Анатольевич; Kovaleva, E. A.; Ковалева, Евгения Андреевна; Kuzubov, A. A.; Кузубов, Александр Александрович; Nikolaev, N. S.; Николаев, Никита Сергеевич; Osipova, I. V.; Осипова, Ирина Владимировна; Vnukova, N. G.; Внукова, Наталья Григорьевна; "Research and Development - 2016", Scientific-Practical Conference(2016 ; 14-15 Dec. ; Moscow)
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The role of strong electron correlations in determination of band structure and charge distribution of transition metal dihalide monolayers / E. A. Kovaleva [et al.] // J. Phys. Chem. Solids. - 2019. - Vol. 134. - P. 324-332, DOI 10.1016/j.jpcs.2019.05.036. - Cited References: 44. - This work was supported by the government contract of the Ministry of Education and Science of the Russian Federation, Russia to Siberian Federal University (Grant No. 16.1455.2017/PCh ) and Russian Foundation for Basic Research (RFBR), Russia (Grant No. 16-32-60003 mol_a_dk), Government of Krasnoyarsk Territory, Krasnoyarsk Regional Fund of Science to the research project: “Quantum chemical modeling of Bychkov-Rashba interfaces based on transition metal compounds and nanoscaled organic fragments” (Project No. 18-43-243011). The authors would like to thank Joint Supercomputer Center of RAS , Moscow; Center of Equipment for Joint Use of Siberian Federal University , Krasnoyarsk; and Information Technology Center, Novosibirsk State University for providing the access to their supercomputers. N.S.M. acknowledges the financial support of the RFBR , through the research project No. 16-32-60003 mol_a_dk. E.A. Kovaleva is grateful to the Foundation for Assistance to Small Innovative Enterprises (FASIE), Russia (Project no. 0033639 ). W.B. and P.A. gratefully acknowledge the financial support of National Research Foundation of Republic of Korea under the Grant No. NRF-2017R1A2B4004440. . - ISSN 0022-3697
Кл.слова (ненормированные):
Transition metal dihalides -- Monolayers -- DFT -- Hubbard correction -- Band structure
Аннотация: Electronic structure and magnetic properties of the family of first-row transition metal dihalides (TMHal2, TM = V, Cr, Mn, Fe, Co, Ni; H = Br, I) monolayers were studied by means of density functional theory. Strong electron correlations were taken into account by implementing Hubbard U correction in a simplified scheme proposed by Dudarev et al. (Ueff). Ueff correction essentially affects electronic structure of TMHal2 widening the band gap and witnessing their highly spin-polarized nature. Two different ligand orientations namely, H and T configurations of monolayers were considered. Unlike others, FeHal2 monolayers tend to form H structure when Ueff correction is included. © 2019 Elsevier Ltd

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Держатели документа:
Siberian Federal University, 79 Svobodny Pr., Krasnoyarsk, 660041, Russian Federation
Kyungpook National University, 80 Daehakro, Bukgu, Daegu, 41566, South Korea
Kirensky Institute of Physics, FRC KSC SB RAS, 50 Academgorodok, Krasnoyarsk660036, Russian Federation
Tomsk State University, 36 Lenin Prospekt, Tomsk, 634050, Russian Federation

Доп.точки доступа:
Kovaleva, E. A.; Melchakova, I.; Mikhaleva, N. S.; Tomilin, F. N.; Томилин, Феликс Николаевич; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Baek, W.; Pomogaev, V. A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.
}
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10.

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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