Research Information System
European Physical Journal B, vol.96, no.7, 2023 (SCI-Expanded)
Using the first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA), Ti2RuAl full-Heusler compound is studied. The electronic structure, magnetic, and optical properties of Ti2-based full Heusler compound Ti2RuAl are calculated and analyzed using the Wien2k package. The CuHg2Ti-type structure is found to be more favorable than the AlCu2Mn-type structure for this compound. The Ti2RuAl Heusler compound exhibits a ferrimagnetic half-metallic behavior with the total magnetic moment of 1 µ B at the equilibrium lattice constant 6.24 Å. The total magnetic moment of Ti2RuAl is in agreement with the Slater-Pauling rule m tot = z tot–18 and hence has integral magnetic moments which is due to 100% spin polarization at Fermi energy. Ti2RuAl has an energy gap in the spin-down channel of 0.229 eV. This compound keeps a 100% of spin polarization for lattice constant change in the range of 5.8–6.5 Å. The Curie temperature of Ti2RuAl is estimated to be 451 K using the mean field approximation (MFA). In addition, optical properties like dielectric function, reflectivity, energy loss function, absorption coefficient, and optical conductivity are calculated. Graphical abstract: [Figure not available: see fulltext.].