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

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Asafi M., Özdemir Ö. F., Aycibin M.

Journal of Physics Communications, cilt.10, sa.7, 2026 (ESCI, Scopus)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 10 Sayı: 7
  • Basım Tarihi: 2026
  • Doi Numarası: 10.1088/2399-6528/ae8cab
  • Dergi Adı: Journal of Physics Communications
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus, INSPEC, Directory of Open Access Journals
  • Anahtar Kelimeler: BaNb2O6, density functional theory, electronic band structure, optical anisotropy, rare earth doping
  • Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

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 full-potential linearized augmented plane wave 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 4 f-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.