Spin state of negative charge-transfer material SrCoO3

Abstract

We employ the combination of the density functional and the dynamical mean-field theory (LDA+DMFT) to investigate the electronic structure and magnetic properties of SrCoO3, monocrystal of which were prepared recently. Our calculations lead to a ferromagnetic metal in agreement with experiment. We find that, contrary to some suggestions, the local moment in SrCoO3 does not arise from intermediate spin state, but is a result of coherent superposition of many different atomic states. We discuss how attribution of magnetic response to different atomic states in solids with local moments can be quantified.