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

Abstract

This study applies first-principles density functional theory calculations to systematically analyze the structural, electronic, and optical behaviors of the NaTaO₃ 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 to underestimate the bandgap value. To address this limitation, the Tran-Blaha modified Becke–Johnson exchange potential approximation is utilized for enhanced accuracy. The study provides a description of the bulk modulus and pressure derivative of orthorhombic NaTaO₃ (Pbnm), as well as its density of states and electronic band structure. The structural parameters and stability derived from our calculations are in good agreement with both previous theoretical studies and available experimental data. Electronic structure analysis indicates that the material behaves as a semiconductor, exhibiting direct bandgaps of 3.15 eV using the Tran-Blaha modified Becke–Johnson (TB-mBJ) approach and 2.75 eV within the GGA framework. NaTaO₃ exhibits an increase in its bandgap, accompanied by an improvement in physical properties within the TB-mBJ. We present a detailed discussion of the material’s optical characteristics. The findings related to its electronic and optical properties indicate strong potential for optoelectronic applications within the visible and ultraviolet spectral ranges.

Received: 7 August 2025 | Revised: 13 October 2025 | Accepted: 20 November 2025

Conflicts of Interest

The authors declare that they have no conflicts of interest to this work.

Data Availability Statement

Data are available from the corresponding author upon reasonable request.

Author Contribution Statement

Saadi Berri: Conceptualization, Methodology, Software, Validation, Formal analysis, Investigation, Writing – original draft, Writing –  review & editing, Visualization, Supervision, Project administration. Nadir Bouarissa: Validation, Formal analysis, Writing – review & editing.