Screening from eg states and antiferromagnetic correlations in d(1,2,3) perovskites : A GW+EDMFT investigation
We perform a systematic ab initio study of the electronic structure of Sr(V,Mo,Mn)O3 perovskites, using the parameter-free GW+EDMFT method. This approach self-consistently calculates effective interaction parameters, taking into account screening effects due to nonlocal charge fluctuations. Comparing the results of a three-band (t2g) description to those of a five-band (t2g+eg) model, it is shown