By the same authors

From the same journal

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

Research output: Contribution to journalArticle

Full text download(s)

Published copy (DOI)

Author(s)

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

Department/unit(s)

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

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 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.

Bibliographical note

© 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.

Discover related content

Find related publications, people, projects, datasets and more using interactive charts.

View graph of relations