First-principles calculations for the structural and magnetic properties of ordered NiFe(001) thin films with and without a Ta overlayer

Miyoung Kim, W. T. Geng, A. J. Freeman, Lieping Zhong, Juan Fernandez-de-Castro

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The first-principles calculations within the local density approximation using the full potential linearized augmented plane wave (FLAPW) method were performed to investigate the structural and magnetic properties of the Ta/NiFe interface for both clean NixFe1-x (001) thin films and with a Ta overlayer. To study the composition dependence, we adopted x=0.5 (L10 structure with either Fe or Ni layers on the surface) and 0.75 (L12 structure with mixed Fe-Ni layers or with Ni on the surface). The equilibrium overlayer/substrate distance and the preferred site position of Ta were obtained by structural optimization employing atomic-force calculations and total energy comparisons for several possible adsorption sites of Ta. By comparing with results for the clean surface of five-layer NixFe1-x (001) films, we found that Ta has a significant detrimental effect on the magnetic properties of NiFe with its induced magnetic moment coupled ferro- or antiferro-magnetically with the substrate depending sensitively on the surface layer.

Original languageEnglish
Pages (from-to)5735-5737
Number of pages3
JournalJournal of Applied Physics
Issue number9 II
Publication statusPublished - May 2000


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physics and Astronomy (miscellaneous)

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