Abstract
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 C1b with space group F4̅3m (216) NiTiAl alloys is predicted and that of Ni2TiAl is in close agreement with available results. The band dispersion along the high symmetry points W→L→Γ→X→W→K in Ni2TiAl 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, Ni2TiAl with higher Fermi level exhibits metallic properties as in the case of both NiAl and Ni3Al binary systems.
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