With "spherical" potential parameters reported, the formation energy for an isolated oxygen vacancy converged to the same value when either the Mott-Littleton or the supercell approach was shown to be utilized. Using new interatomic potentials, that can reproduce the distored environment about the Mn3+ ion within the orthorhombic phase of LaMnO3, the formation energy of an oxygen vacancy was believed to be 15.26 and 15.54 eV for the O1 and O2 sites, respectively. Furthermore, the oxygen ion lowest energy migration paths through orthorhombic LaMnO3-δ was modeled.
