Structural, Electronic, and Magnetic Properties of the Rare Earth-Based Solar Perovskites: GdAlO3, DyAlO3, and HoAlO3

In this study, we use the Quantum Espresso code under the pseudo-potentials wave method based on density functional theory (DFT) to investigate the structural, electronic, and magnetic properties of the rare earth-based solar perovskites GdAlO3, DyAlO3, and HoAlO3 materials. In fact, the optimized unit cells for each one of these materials have been used to explore the stability and the ferromagnetic behavior of such materials. It is found that the cubic perovskite HoAlO3 material is the more stable structure, while the compound DyAlO3 is more stable than GdAlO3 alloy in this structure. On the other hand, the band structure and density of states confirm that the GdAlO3 perovskite has a semiconductor nature, while the DyAlO3 and HoAlO3 exhibit a half-metallic ferromagnetic character. In addition, the spin-polarized magnetic moments of these compounds reveal that these materials show a ferromagnetic nature. Moreover, the calculated magnetic moments of the cubic GdAlO3, DyAlO3, and HoAlO3 are 7.02 mu(B), 5.00 mu(B), and 4.00 mu(B), respectively. Furthermore, the obtained results approve that these compounds could be promising materials for spintronic and optoelectronic devices. Moreover, such materials are promising candidates for photovoltaic applications.