First Principle Study of Structural, Electronic, Elastic, and Magnetic Properties of Half-Heusler Compounds ScTiX (X = Si, Ge, Pb, In, Sb, and Tl)

Herein, we report the study of half-Heusler ScTiX (X = Si, Ge, Pb, In, As, and Tl) compounds for the first time employing the scheme of density functional theory (DFT). The influence of on-site Coulomb interactions is taken into account, and simulations are conducted in generalized gradient approximation with the added Hubbard U term (GGA + U). All the compounds were observed to have a narrow band gap on the spin-down configuration. Though...