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, cilt.426, ss.473-478, 2017 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 426
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1016/j.jmmm.2016.06.071
  • Dergi Adı: Journal of Magnetism and Magnetic Materials
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.473-478
  • Anahtar Kelimeler: Density functional theory, Half-metallic, Heusler compound, Magnetic intermetallics
  • Ankara Hacı Bayram Veli Üniversitesi Adresli: Hayır

Özet

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.