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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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