Accurate screened exchange band structures for transition metal monoxides MnO, FeO, CoO and NiO

TL;DR

This paper uses the hybrid density functional sX-LDA to calculate the electronic band structures of MnO, FeO, CoO, and NiO, achieving accurate predictions for some but not all transition metal monoxides.

Contribution

The study demonstrates the effectiveness of the sX-LDA hybrid functional in predicting band gaps of transition metal monoxides, highlighting its strengths and limitations.

Findings

Accurate band gaps for FeO, CoO, NiO

Underestimated band gaps for MnO

Highlights need for beyond-DFT methods for MnO

Abstract

We report calculations of the band structures and density of states of the four transition metal monoxides MnO, FeO, CoO and NiO using the hybrid density functional sX-LDA. Late transition metal oxides are prototypical examples of strongly correlated materials, which pose challenges for electronic structure methods. We compare our results with available experimental data and show that our calculations yield accurate predictions for the fundamental band gaps and valence bands of FeO, CoO and NiO. For MnO, the band gaps are underestimated, suggesting additional many-body effects that are not captured by our screened hybrid functional approach.