Electronic structure evolution and optical anisotropy in Sr-, Pr-, and Sm-doped BaNb₂O₆

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Original abstract

Abstract The structural, electronic, and optical properties of pristine and Sr-, Pr-, and Sm-doped BaNb₂O₆ were investigated using first-principles Density Functional Theory calculations within the FP-LAPW framework. The effects of dopant electronic configuration on band structure evolution and optical anisotropy were systematically analyzed. Pristine BaNb₂O₆ exhibits semiconducting behavior with phase-dependent indirect and direct bandgap characteristics. Sr substitution preserves the semiconducting nature while modifying band dispersion and promoting direct electronic transitions through changes in Nb–O hybridization. In contrast, Pr and Sm doping introduce localized 4f-derived states near the Fermi level, leading to quasi-metallic tendencies and enhanced low-energy optical transitions. Optical calculations reveal pronounced anisotropic behavior originating from the non-cubic crystal symmetry and directional Nb–O bonding network. Rare-earth doping significantly enhances visible-light absorption and extends the optical response toward lower photon energies due to additional dopant-induced transition channels. These findings demonstrate that selective doping provides an effective route for tailoring the electronic structure and anisotropic optical properties of BaNb₂O₆ for potential optoelectronic and photocatalytic applications.

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