# Systematic beyond-DFT study of binary transition metal oxides

## TL;DR

This paper systematically compares various beyond-DFT computational methods on binary transition-metal oxides, assessing their accuracy against experimental spectral data to guide future electronic structure studies of correlated materials.

## Contribution

It introduces a systematic framework for evaluating beyond-DFT methods on a specific class of correlated materials, providing a direct comparison with experimental results.

## Key findings

- eDMFT reproduces experimental spectra best, especially ARPES data.
- B3LYP also performs well in spectral property predictions.
- The study offers insights into the accuracy of different methods for strongly correlated oxides.

## Abstract

Various methods going beyond density-functional theory (DFT), such as DFT+U, hybrid functionals, meta-GGAs, GW, and DFT-embedded dynamical mean field theory (eDMFT), have been developed to describe the electronic structure of correlated materials, but it is unclear how accurate these methods can be expected to be when applied to a given strongly correlated solid. It is thus of pressing interest to compare their accuracy as they apply to different categories of materials. Here, we introduce a novel paradigm in which a chosen set of beyond-DFT methods is systematically and uniformly tested on a chosen class of materials. For a first application, we choose the target materials to be the binary transition-metal oxides FeO, CoO, MnO, and NiO in their antiferromagnetic phase and present a head-to-head comparison of spectral properties as computed using the various methods. We also compare with available experimental angle-resolved photoemission spectroscopy (ARPES), inverse-photoemission spectroscopy, and with optical absorption. We find both B3LYP and eDMFT can reproduce the experiments quite well, with eDMFT doing best in particular when comparing with the ARPES data.