Electronic and Optical Properties of BaNb2O6 Compounds: Theoretical Study

Abstract

In this study, we utilize WIEN2k and density functional theory (DFT) to investigate BaNb₂O₆ (BNO) compounds. Our results, which closely align with experimental data, identify the optimal lattice constants using the PBE-GGA method. We reveal that BNO possesses an indirect bandgap, with significant contributions from oxygen and niobium atoms. Furthermore, our analysis of the anisotropic optical properties, particularly in UV light reflection, highlights BNO's potential for various applications. This research not only uncovers the unique characteristics of BNO but also paves the way for similar analyses in other compounds, promising advancements in materials science.