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

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  • Z.Y. Li
  • M. Jibran
  • Xia Sun
  • Andrew Pratt
  • B. Wang
  • Yasushi Yamauchi
  • Z. J. Ding


Publication details

JournalPhysical Chemistry Chemical Physics
DateAccepted/In press - 11 May 2018
DatePublished (current) - 12 May 2018
Number of pages18
Pages (from-to)1-18
Original languageEnglish


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 a magnetic quench of the adsorbate and the bonded Fe(B) atoms. In contrast, a tilted geometry and a 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.

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© Royal Society of Chemistry 2018. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details.

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