Ab Initio Prediction of Half-Metallic Ferrimagnetism in the MnTiZ (Z = S, Se, Te) Half-Heusler Compounds


KILIÇ A., Kervan N., Kervan S.

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, vol.28, no.6, pp.1767-1772, 2015 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 28 Issue: 6
  • Publication Date: 2015
  • Doi Number: 10.1007/s10948-014-2941-1
  • Journal Name: JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1767-1772
  • Keywords: Spintronics, Magnetic intermetallics, Ab initio calculations, Half-Heusler, GENERALIZED GRADIENT APPROXIMATION, FERROMAGNETISM, 1ST-PRINCIPLES, MAGNETISM
  • Gazi University Affiliated: Yes

Abstract

The electronic structures, magnetic properties, and half-metallicity of the MnTiZ (Z = S, Se, Te) half-Heusler compounds have been investigated by the first-principles calculations based on the density functional theory. Based on the calculated results, the MnTiZ (Z = S, Se, Te) half-Heusler compounds are predicted to be half-metallic ferrimagnet with a spin magnetic moment of 1 mu (B)/f.u., consistent with the Slater-Pauling rule. The magnetic moments of Mn and Ti are antiparallel to each other, which indicates ferrimagnetism in the MnTiZ (Z = S, Se, Te) compounds. It is also found that the lattice distortion affects the half-metallic properties of the MnTiZ (Z = S, Se, Te) compounds. Spin polarization over 99 % can be retained in the range of 5.55-5.75 for MnTiS, 5.60-5.85 for MnTiSe, and 5.80-6.20 for MnTiTe, respectively.