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 constant, bulk modulus and pressure derivative, the electronic band structures and the related total density of states and charge density are presented. The high-pressure α phase of the NaZnAs is investigated and phase transition pressure from tetragonal to high-pressure phase is determined. We have found that the Nowotny–Juza compounds NaZnAs is direct gap semiconductor at ambient pressure. The bonding character and the phase stability of NaZnAs compound are discussed. The nature and the size of the band gap of NaZnAs compound are associated with the bonding character of two Kinds of bonds, namely, Na–As and Zn–As bonds.

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