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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 (...)

Electronic and Structural Properties of NaZnAs Compound : An Ab-Initio Study in the Tetragonal and Cubic a Phases