Investigating Zhang-Rice state across magnetic transition in Mott Insulator MnO

Using the combination of ab initio embedded dynamical mean-field theory (eDMFT) and angle-resolved-photoemission-spectroscopy (ARPES), we study the effect of long-range magnetic ordering on the spectral properties of the Mott insulating MnO (001). We find that the most significant changes develop in the momentum-resolved spectral functions, which sharpen into quite well-defined bands in the antiferromagnetic (AFM) phase. The strongest change appears at the Zhang-Rice bound state, which strengthens in the AFM phase for the minority spin component, due to stronger fluctuations. A similar hybridized bound state also emerges in the DFT single-particle description of the AFM phase but gets much stronger and acquires well-defined energy in the eDMFT description.