Investigation of Structural, Electronic, Magnetic, Elastic, Thermodynamic, Optical and Thermoelectric Properties of L2 ₁ and XA Ordered Phases of Ti ₂

The structural, electronic, magnetic, elastic, thermodynamic, optical, and thermoelectric properties of Heusler alloy were studied in the XA and ordered phases within the framework of density functional theory. The calculated total energies reveal that the ordered phase is the most stable configuration in the ferromagnetic state under the GGA + U approximation. The total magnetic moments of in both the XA and structures are consistent with the Slater–Pauling relation . Analysis of the density of states and band structure reveals that the phase of the compound exhibits metallic nature in spin‐up and spin‐down orientations, whereas the XA phase is half‐metallic. The results of the elastic‐property analysis indicate that both studied phases exhibit elastic anisotropy and satisfy Born's mechanical stability criteria. Furthermore, the thermodynamic properties were evaluated using the quasi‐harmonic Debye model implemented in the Gibbs code. The optical properties were investigated in detail through a systematic calculation of the relevant optical parameters. Regarding the thermoelectric behavior of the two phases, the transport coefficients were analyzed over the temperature range of 50–800 K.