Development of a New Interatomic Potential for the Modeling of Ligand Field Effects

A new type of interatomic potential, based on the angular overlap model, has been developed in order to model compounds containing “nonspherical” transition metal ions. The parametrized function has been implemented within the computational package GULP. We present full details of the energy and analytical derivatives, as well as the symmetry adaptation of the algorithms. The model has been successfully applied to LaMnO 3 and Mn 2 O 3, with the Mn−O bond distances within the MnO 6 octahedra and the lattice parameters being reproduced to within 0.33% of those determined experimentally. Both the short-ranged repulsive potential and our new potential parameters were empirically fitted to reproduce the former structure and then successfully transferred to model the latter without modification.