Ab initio molecular dynamic study of structure and atomic motions in SrCoO3-x and SrCo0.875Mo0.125O3-x

We performed ab initio molecular dynamic simulations for SrCoMoO1-x and SrCo0.875Mo0.125O1-x (x = 0, 0.125, 0.25) compounds with VASP package. The Mo doping cause “contraction” of structure with lowering the volume of studied system and lowering the thermal expansion up to 2 times. Analysis of inner ionic motions showed that vacancies may move both to Co cation neighbor and Mo neighbor despite the Mo effective charge is about +2.6e but Co charge...