Influence of magnetic ordering on the spectral properties of binary transition metal oxides

TL;DR

This study uses ab initio embedded DMFT to analyze how magnetic ordering influences the spectral properties of binary transition metal oxides, revealing significant changes in momentum-resolved spectra and the valence band edge in the antiferromagnetic phase.

Contribution

It demonstrates the impact of magnetic ordering on spectral functions using eDMFT, highlighting changes in the valence band edge and the nature of the Zhang-Rice bound state.

Findings

Spectral functions sharpen into well-defined bands in AFM phase.

Valence band edge (VBE) state is strengthened in AFM, especially for minority spins.

eDMFT shows a stronger, well-defined VBE compared to DFT.

Abstract

Using the ab initio embedded DMFT (eDMFT) approach, we study the effect of long-range magnetic ordering on the spectral properties in the binary transition metal oxides, and find that the most significant changes appear in the momentum resolved spectral functions, which sharpen into quite well-defined bands in the antiferromagnetic (AFM) phase. The strongest change across the transition is found at the topmost valence band edge (VBE), which is commonly associated with the Zhang-Rice bound state. This VBE state strengthens in the AFM phase, but only for the minority spin component, which is subject to stronger fluctuations. A similar hybridized VBE state also appears in the DFT single-particle description of the AFM phase, but gets much stronger and acquires a well-defined energy in the eDMFT description.