Journal of Magnetics

The Korean Magnetics Society (한국자기학회)
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Half-metallic and Magnetic Properties of (001) Surfaces of KCaN2 Compound in full-Heusler Structure

  • Received : 2013.11.12
  • Accepted : 2013.12.11
  • Published : 2013.12.31
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Abstract

The electronic and the magnetic properties of (001) surface of $KCaN_2$ half-metallic compound with full-Heusler structure are studied with the use of a full-potential linearized augmented plane wave method. Two possible terminations of the surface are considered and only the one with N atoms in the topmost layer is found to retain the half-metallic properties of the bulk. The magnetic properties of N-terminated surface are enhanced compared with the properties of the bulk. The calculated magnetic moments on the N atoms in the $KCaN_2$ are 1.26 ${\mu}_B$ in the bulk and 1.90 ${\mu}_B$ at the surface. The subsurface metal atoms are also slightly polarized. In the surface terminated with metal atoms, not only the half-metallicity is destroyed, but also the magnetic properties of the system are weakened.

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References

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