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

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

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
Volume87
Issue number9 II
Publication statusPublished - May 2000

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magnetic properties
thin films
surface layers
plane waves
magnetic moments
optimization
adsorption
approximation
energy

ASJC Scopus subject areas

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

Cite this

First-principles calculations for the structural and magnetic properties of ordered NiFe(001) thin films with and without a Ta overlayer. / Kim, Miyoung; Geng, W. T.; Freeman, A. J.; Zhong, Lieping; Fernandez-de-Castro, Juan.

In: Journal of Applied Physics, Vol. 87, No. 9 II, 05.2000, p. 5735-5737.

Research output: Contribution to journalArticle

Kim, Miyoung ; Geng, W. T. ; Freeman, A. J. ; Zhong, Lieping ; Fernandez-de-Castro, Juan. / First-principles calculations for the structural and magnetic properties of ordered NiFe(001) thin films with and without a Ta overlayer. In: Journal of Applied Physics. 2000 ; Vol. 87, No. 9 II. pp. 5735-5737.
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