First-Principles Study of the Structural, Electronic, and Optical Properties of NaTaO3

This study applies first-principles density functional theory calculations to systematically analyze the structural, electronic, and optical behaviors of the NaTaO 3 perovskite. Different structures were evaluated for the studied material. The computations were performed using the full-potential linearized augmented plane wave approach together with local orbitals. In order to incorporate exchange–correlation effects, we applied the generalized gradient approximation (GGA) method, which is known