Half-metallicity in the inverse Heusler Ti2RuSn alloy: A first-principles prediction

Taşkın F., Atiş M., Canko O., Kervan S., Kervan N.

Journal of Magnetism and Magnetic Materials, vol.426, pp.473-478, 2017 (SCI-Expanded, Scopus) identifier

  • Publication Type: Article / Article
  • Volume: 426
  • Publication Date: 2017
  • Doi Number: 10.1016/j.jmmm.2016.06.071
  • Journal Name: Journal of Magnetism and Magnetic Materials
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.473-478
  • Keywords: Density functional theory, Half-metallic, Heusler compound, Magnetic intermetallics
  • Ankara Haci Bayram Veli University Affiliated: No

Abstract

The electronic and magnetic properties of the Ti2RuSn Heusler compound are investigated by means of ab initio calculations with the full-potential linearized augmented plane wave (FLAPW) method. The generalized gradient approximation (GGA) method is used for the calculations. The CuHg2Ti-type structure is energetically more stable than the AlCu2Mn-type structure. The inverse-Heusler Ti2RuSn represents half-metallic behavior. The total spin moment of the compound is 2 μB which coincides with the Slater–Pauling rule of Mt=Zt−18 with the equilibrium lattice constant a0=6.44Å and the strained lattice constants as well. The majority bands have metallic properties, but the minority bands have semiconductor properties with a gap of 0.35 eV, and the spin-flip gap is 0.23 eV. Moreover, the sensitivity of half-metallicity is investigated under two types of structural distortion, namely uniform strain and tetragonal distortion.