The direct exchange mechanism of induced spin polarization of low-dimensional π-conjugated carbon- and h-BN fragments at LSMO(001) MnO-terminated interfaces
URI (for links/citations):http://www.sciencedirect.com/science/article/pii/S0304885316325884
Kuklin, A. V.
Kuzubov, A. A.
Kovaleva, E. A.
Sorokin, P. B.
Avramov, P. V.
Journal Name:Journal of Magnetism and Magnetic Materials
Journal Quartile in Scopus:Q1
Journal Quartile in Web of Science:Q2
Bibliographic Citation:Kuklin, A. V. The direct exchange mechanism of induced spin polarization of low-dimensional π-conjugated carbon- and h-BN fragments at LSMO(001) MnO-terminated interfaces [Текст] / A. V. Kuklin, A. A. Kuzubov, E. A. Kovaleva, Lee Hyosun, P. B. Sorokin, S. Sakai, S. Entani, H. Naramoto, P. V. Avramov // Journal of Magnetism and Magnetic Materials. — 2017. — Т. 440. — С. 23-29
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.