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In this work, detailed first-principles calculations within the generalised gradient approximation (GGA) of electronic, structural, magnetic, and optical properties of Ni,Ti, and Al-based Heusler alloys are presented. The lattice parameter of C1 b  with space group  F 4̅3 m  (216) NiTiAl alloys is predicted and that of Ni 2 TiAl is in close agreement with available results. The band dispersion along the high symmetry points  W → L →Γ→ X → W → K  in Ni 2 TiAl and NiTiAl Heusler alloys are also reported. NiTiAl alloy has a direct band gap of 1.60 eV at Γ point as a result of strong hybridization between the d state of the lower and higher valence of both the Ti and Ni atoms. The calculated real part of the dielectric function confirmed the band gap of 1.60 eV in NiTiAl alloys. The present calculations revealed the paramagnetic state of NiTiAl. From the band structure calculations, Ni 2 TiAl with higher Fermi level exhibits metallic properties as in the case of both NiAl and Ni 3 Al binary systems.

Structural, Electronic, Magnetic and Optical Properties of Ni,Ti/Al-based Heusler Alloys: A First-Principles Approach