Electronic and structural properties of NaZnAs compound ; an ab-initio study in the tetragonal and cubic α phases

A theoretical study of structural, and electronic properties of NaZnAs compound is presented by performing ab initio calculations based on density-functional theory using the full-potential linear augmented plane wave (FP-LAPW). The generalized-gradient approximation (GGA) and the local density approximation LDA) are chosen for the exchange–correlation energy. The Engel-Vosko (EVGGA) formalism is applied for electronic properties The calculated structural parameters, such as the lattice (...)