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

Taskin F., Atis M., Canko O., Kervan S., Kervan N.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, cilt.426, ss.473-478, 2017 (SCI-Expanded) identifier 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: Magnetic intermetallics, Heusler compound, Density functional theory, Half-metallic, GENERALIZED GRADIENT APPROXIMATION, SPIN-GAPLESS SEMICONDUCTOR, MAGNETIC-PROPERTIES, HG2CUTI-TYPE STRUCTURE, COMPOUND, SPINTRONICS, TI2FESN, GA, BULK, Z=AL
  • Gazi Üniversitesi Adresli: Evet

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 mu B which coincides with the Slater-Pauling rule of M-t = Z(t)-18 with the equilibrium lattice constant a(0) = 6.44 angstrom 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.