Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO

Transferable potential models of the interactions in CaO, SrO, and BaO can be obtained by fitting to ab initio forces and stresses, provided that the functional form of the model is flexible enough to separately represent each of the components of the interaction energy. In this sense, it is shown that it is essential to include cation polarization and short-range cation deformation effects in order to obtain potentials with good transferability properties. In addition, it is shown that omission of some effects is a good approximation for these materials, at least for bulk phases and the wide pressure and temperature ranges explored