Electronic, magnetic and elastic calculations on halfmetallic Heusler Ti2RuTl compound

Güleşci Kartal Y., Özdemir E. G., Merdan Z.

PHILOSOPHICAL MAGAZINE, cilt.102, sa.2, ss.153-165, 2022 (SCI-Expanded)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 102 Sayı: 2
  • Basım Tarihi: 2022
  • Dergi Adı: PHILOSOPHICAL MAGAZINE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Sayfa Sayıları: ss.153-165
  • Gazi Üniversitesi Adresli: Evet

Özet

Electronic, magnetic and elastic calculations of a new Ti2RuTl full Heusler compound have been made using the Vienna Ab-initio Simulation Package (VASP). The computations were carried out for the ferromagnetic (FM) state in the F- 43 m (No.216) space group. Ground-state values of the lattice parameter, bulk modulus, volume and energy were obtained. The lattice parameter of the cubic structure was 6.478 Å. According to the electronic calculations, the spinup electrons were found to have metallic properties while the spin-down electrons were found to have a semiconductor nature. Therefore, these metallic and semiconductor spin states showed that the Ti2RuTl full Heusler compound is a half-metallic (HM) ferromagnet with 1.00 μB/f.u. magnetic moment. Finally, the elastic calculations showed that the compound is an elastically stable, ductile material and could be a new candidate material for using in spintronics.