2025/10/09 by Md Al Imran, Sikander Azam, Imran, Muhammad +5
Engineering · Materials Science · #Computational Physics (physics.comp-ph) #Electronic and Structural Properties of Oxides #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Materials Science (cond-mat.mtrl-sci) #Perovskite Materials and Applications
paper · pdf · doi:10.48550/arxiv.2510.08130
openalex publication_date 2025/10/09 · openalex created_date 2025/10/11 · openalex updated_date 2026/07/29
Perovskite oxides are promising for energy and quantum technologies, but wide-gap hosts such as NaAlO3 suffer from deep-UV absorption and limited carrier transport. Using first-principles GGA+U+SOC calculations, we investigate Eu3+-, Gd3+-, and Tb3+-doped NaAlO3 and evaluate their electronic, optical, elastic, and thermoelectric properties. Rare-earth substitution is thermodynamically favorable (formation energies 1.2-1.6 eV) and induces strong f-p hybridization, reducing the pristine band gap (about 6.2 eV) to about 3.1 eV for Tb. Spin-resolved band structures reveal Gd-driven half-metallicity, Eu-induced spin-selective metallicity, and Tb-stabilized p-type semiconducting behavior. The optical spectra show a red-shifted absorption edge (about 2.0-2.2 eV), a large static dielectric response (epsilon1(0) about 95 for Eu), and plasmonic resonances near 4 eV, enabling visible-light harvesting. Elastic analysis indicates mild lattice softening with preserved ductility (Pugh ratio B/G about 1.56-1.57). Thermoelectric performance is enhanced, with Seebeck coefficients greater than 210 uV/K for Eu and Tb and ZT about 0.45 at 500 K. These results identify rare-earth-doped NaAlO3 as a multifunctional perovskite platform for photovoltaics, photocatalysis, thermoelectrics, and spintronics.