Spin state of negative charge-transfer material SrCoO3

TL;DR

This study uses advanced computational methods to analyze the electronic and magnetic properties of SrCoO3, revealing that its magnetic moments originate from a superposition of atomic states rather than an intermediate spin state.

Contribution

It demonstrates the application of LDA+DMFT to accurately describe the magnetic and electronic structure of SrCoO3, clarifying the origin of its local magnetic moments.

Findings

SrCoO3 is a ferromagnetic metal consistent with experiments.

The local moment arises from a superposition of atomic states, not an intermediate spin state.

The method provides a way to quantify atomic state contributions to magnetic response.

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.