Structural, Half-Metallic, Optical, and Thermoelectric Study on the Zr2TiX (X = Al, Ga, Ge, Si) Heuslers: by DFT

Based on the density functional theory (DFT) framework, the mechanical, half-metallic (HF), optical and thermoelectric properties of Zr2TiX (X = Al, Ga, Ge, Si) Heusler compounds are calculated. The mechanical calculations show good agreement of the lattice constant results with other experiment. The magnetic moments of Zr2TiX (X = Al, Ga, Ge, Si) compounds have been calculated by 1.95, 1.85, 2 and 2.1(B) respectively and their stability were founded in the ferromagnetic phase for all cases. The density of states (DOS) indicates splitting states on Fermi level due to Zr d and Ti d overlapping by an asymmetry behavior at two dp and dn spins. The elastic stability, Paugh and Cauchy coefficients imply to the soft and ductility nature of these materials. Also, the optical parameters such as dielectric, refraction, absorption and loss functions have been shown the optical response in the visible area. The thermoelectric treatments indicate good electronic and thermal conductivity with high Seebeck and merit coefficient which is sensitive to the external magnetic moments.