First-Principles Investigations of Structural, Electronic, Optical, and Thermoelectric Properties of PrAlO3

Abstract

In this work, the structural, electronic, optical, and thermoelectric properties of the PrAlO₃ compound are systematically investigated using first-principles calculations within the framework of density functional theory (DFT). The calculated total energy confirms that PrAlO₃ is energetically more stable in the ferromagnetic (FM) state than in the nonmagnetic (NM) state. Electronic band structure and density of states (DOS) analysis reveal the half-metallic nature of the compound, where the spin-up channel exhibits metallic behavior while the spin-down channel displays semiconducting characteristics at the Fermi level, leading to nearly 100% spin polarization. The DOS results further show that the electronic states near the Fermi level are predominantly contributed by Pr-derived orbitals. The calculated total magnetic moment is ~2 μ_B, confirming the magnetic nature of the material. Optical investigations indicate strong absorption in the ultraviolet region, highlighting the potential of PrAlO₃ for optoelectronic applications. In addition, temperature-dependent transport properties, including the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and figure of merit, suggest enhanced thermoelectric performance at elevated temperatures. Overall, these findings demonstrate that PrAlO₃ is a promising material for thermoelectric and spintronic applications.