Spin state of negative charge-transfer material SrCoO(3).

ABSTRACT

We employ the combination of the density functional theory and the dynamical mean-field theory to investigate the electronic structure and magnetic properties of SrCoO(3), monocrystals 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 SrCoO(3) does not arise from intermediate spin state, but is a result of coherent superposition of many different atomic states. We discuss how the attribution of magnetic response to different atomic states in solids with local moments can be quantified.