title: 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.
abstract: 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 π-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.
authors.affiliation: Department of Chemistry and Green-Nano Materials Research Center, Kyungpook National University , 80 Daehak-ro, Buk-gu, Daegu, 41566, Republic of Korea.
authors.forename: Paul
authors.identifier: http://orcid.org/0000-0003-0075-4198
authors.initials: P
authors.lastname: Avramov
authors.affiliation: Siberian Federal University , 79 Svobodniy pr., Krasnoyarsk 660041, Russia.|L.V. Kirensky Institute of Physics SB RAS , 50/38 Akademgorodok, Krasnoyarsk 660036, Russia.
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Kuzubov
authors.affiliation: Department of Chemistry and Green-Nano Materials Research Center, Kyungpook National University , 80 Daehak-ro, Buk-gu, Daegu, 41566, Republic of Korea.|Siberian Federal University , 79 Svobodniy pr., Krasnoyarsk 660041, Russia.
authors.forename: Artem V
authors.identifier: http://orcid.org/0000-0002-9371-6213
authors.initials: AV
authors.lastname: Kuklin
authors.affiliation: Department of Chemistry and Green-Nano Materials Research Center, Kyungpook National University , 80 Daehak-ro, Buk-gu, Daegu, 41566, Republic of Korea.
authors.forename: Hyosun
authors.initials: H
authors.lastname: Lee
authors.affiliation: Siberian Federal University , 79 Svobodniy pr., Krasnoyarsk 660041, Russia.|L.V. Kirensky Institute of Physics SB RAS , 50/38 Akademgorodok, Krasnoyarsk 660036, Russia.
authors.forename: Evgenia A
authors.initials: EA
authors.lastname: Kovaleva
authors.affiliation: National Institutes for Quantum and Radiological Science and Technology QST , Tokai, Naka, Ibaraki 319-1106, Japan.
authors.forename: Seiji
authors.initials: S
authors.lastname: Sakai
authors.affiliation: National Institutes for Quantum and Radiological Science and Technology QST , Tokai, Naka, Ibaraki 319-1106, Japan.
authors.forename: Shiro
authors.initials: S
authors.lastname: Entani
authors.affiliation: National Institutes for Quantum and Radiological Science and Technology QST , Tokai, Naka, Ibaraki 319-1106, Japan.
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Naramoto
authors.affiliation: National University of Science and Technology MISiS , Moscow 119049, Russia.
authors.forename: Pavel B
authors.initials: PB
authors.lastname: Sorokin