Theoretical study of the structural and electronic properties of the tetragonal chalcopyrite compound ZnTiS$_2$

This investigating study of the tetragonal chalcopyrite ZnTiS$_2$ compound (Zn$_{0.50}$Ti$_{0.50}$S alloy) is focused on its structural and electronic properties, where it is established on the first-principles linearized augmented plane wave with local orbitals (FP-LAPW + LO) method within the spin-polarized density functional theory (spin-DFT). The exchange–correlation energy was defined by the generalized gradient approximation (GGA) for the calculating of the structural parameters, whereas both GGA and GGA + $U$ approximations are applied to compare the electronic properties of this compound ($U$ is the Coulomb repulsion energy). The structural prediction demonstrates that the stable state of this compound is the ferromagnetic phase, where the equilibrium lattice constant $a_0$, bulk modulus $B_0$, and its first pressure derivative $B'$ are all computed in all paramagnetic, ferromagnetic, and anti-ferromagnetic phases. The electronic study unveils the perfect half-metallic behavior within the tetragonal chalcopyrite ZnTiS$_2$ system.