Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration

Abstract

The dopant chemical space in LaMnO3 (LMO) is systematically explored using first-principles computations. We study a range of cationic dopants including alkali, alkaline earth metals, 3d, 4d, and 5d transition metal elements without and with an adjacent O vacancy. A linear programming approach is employed to access the energetically favorable decomposition pathway and the corresponding decomposition energy of doped LaMnO3. The decomposition energy is then used to classify the dopants for stability, site preference and tendency of O vacancy formation. We find that La site doping is more favored compared to Mn site doping. We also identify dopants previously not considered, such as K, Rb, Cs, and In, which lead to stable doped LMO and are also excellent O vacancy formers. Employing data mining techniques, we identify the dopant features that are critical to the stability of a doped oxide.