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.本数据集包含铝铁氧体钙钛矿（AlFeO3 perovskite）的菱面体R3c晶相在广义梯度近似（Generalized Gradient Approximation, GGA）以及GGA+U两种计算框架下的自旋极化密度泛函理论（Density Functional Theory, DFT）计算结果。本研究对该晶相的基态基本特性进行了表征，凸显了其多功能特性，同时证明了该物相在紫外线检测/屏蔽、低反射涂层、多刺激响应传感器等诸多领域的应用潜力。