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Issue 23, 2018
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Enhancement of the spin polarization of an Fe3O4(100) surface by nitric oxide adsorption

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Abstract

The geometric, electronic and magnetic properties of a nitric oxide (NO) adsorbed Fe3O4(100) surface have been investigated using density functional theory (DFT) calculations. NO molecules preferentially bond with surface Fe(B) atoms via their N atoms. The generalized gradient approximation (GGA) is not recommended to be used in such a strongly correlated system since it provides not only an overestimation of the adsorption energy and an underestimation of the Fe(B)–N bond length, but also magnetic quenching of the adsorbate and the bonded Fe(B) atoms. In contrast, a tilted geometry and magnetization of the adsorbate and the bonded Fe(B) atom are obtained after including the strong on-site Coulomb interactions through a Hubbard term (GGA+U). The spin-down 2π* states of the NO molecule are filled and broadened due to the adsorbate–substrate interaction and the molecule–molecule interaction. The surface spin polarization close to the Fermi level is expected to be greatly enhanced by the NO adsorption which has significance for interface design in spintronic devices.

Graphical abstract: Enhancement of the spin polarization of an Fe3O4(100) surface by nitric oxide adsorption

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Publication details

The article was received on 13 Apr 2018, accepted on 11 May 2018 and first published on 12 May 2018


Article type: Paper
DOI: 10.1039/C8CP02361A
Citation: Phys. Chem. Chem. Phys., 2018,20, 15871-15875
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    Enhancement of the spin polarization of an Fe3O4(100) surface by nitric oxide adsorption

    Z. Y. Li, M. Jibran, X. Sun, A. Pratt, B. Wang, Y. Yamauchi and Z. J. Ding, Phys. Chem. Chem. Phys., 2018, 20, 15871
    DOI: 10.1039/C8CP02361A

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