Self-consistent interatomic potentials for the simulation of binary and ternary oxides

Abstract

A consistent set of pair potentials has been derived empirically by fitting to the experimentally measured lattice properties of a series of binary metal oxides. In contrast to previous strategies, the potential parameters required to reproduce the experimental lattice properties of all the chosen compounds were optimised concurrently, utilising residuals from all structures in the series, each calculated from the energy-minimised geometry. A more reliable determination of ion polarisabilities can thus be made.