Electronic, magnetic and elastic calculations on half-metallic Heusler Ti2RuTl compound

Kartal Y. G. C. , Ozdemir E. G. , MERDAN Z.

PHILOSOPHICAL MAGAZINE, vol.102, no.2, pp.153-165, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 102 Issue: 2
  • Publication Date: 2022
  • Doi Number: 10.1080/14786435.2021.1972176
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Page Numbers: pp.153-165
  • Keywords: Half-metal, VASP, density-functional theory, full Heusler alloy, ferromagnetism, electronic structure, TOTAL-ENERGY CALCULATIONS, AB-INITIO, OPTOELECTRONIC PROPERTIES, THERMODYNAMIC PROPERTIES, OPTICAL-PROPERTIES, FE, TI, 1ST-PRINCIPLES, STABILITY, CR
  • Gazi University Affiliated: Yes


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 angstrom. According to the electronic calculations, the spin-up 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 mu(B)/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.