Formation dynamics of FeN thin films on Cu(100)

Dodi Heryadi, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

Abstract

To investigate the structural and magnetic properties of thin films of FeN we have performed ab initio molecular dynamics simulations of their formation on Cu(100) substrates. The iron nitride layers exhibit a p4gm(2 × 2) reconstruction and order ferromagnetically in agreement with experiment. We establish the dynamics and time scale of the film formation as a function of the film thickness. The process is split in two phases: formation of almost flat FeN layers and optimization of the distance to the substrate. Our calculated magnetic moments are 1.67 μ B, 2.14 μ B, and 2.21 μ B for one, two, and three monolayers of iron nitride. © 2011 Elsevier B.V. All rights reserved.
Original languageEnglish (US)
Pages (from-to)78-82
Number of pages5
JournalChemical Physics Letters
Volume523
DOIs
StatePublished - Jan 2012

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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