Spin Polarized First Principles Study of Rhombohedral R3c AlFeO3 under GGA and GGA+U Framework.

Data contains Spin polarized DFT calculation results for rhombohedral R3c phase of AlFeO3 perovskite under both GGA as well as GGA+U framework. Fundamental ground state properties are evaluated, which highlights the multifunctional character of this phase, demonstrating its application potential in various domains such as UV detection/ shielding, limited reflection coatings, multi-stimuli sensors. etc.