# LDA+DMFT approach to core-level spectroscopy: application to 3d transition metal compounds

## TL;DR

This paper introduces a combined LDA+DMFT computational approach to accurately simulate 2p core-level X-ray photoemission spectra in transition metal oxides, enhancing spectral feature description over traditional models.

## Contribution

The study develops and applies a novel LDA+DMFT framework for core-level spectroscopy, improving spectral analysis of transition metal compounds beyond conventional methods.

## Key findings

- Accurate reproduction of spectral features in transition metal oxides.
- Identification of non-local screening effects related to magnetic order.
- Demonstration of the method's potential for analyzing high-resolution experimental data.

## Abstract

We present a computational study of 2$p$ core-level X-ray photoemission spectra of transition metal monoxides MO (M=Ni, Co, Mn) and sesquioxides M$_2$O$_3$ (M=V, Cr, Fe) using a theoretical framework based on the local-density approximation (LDA) $+$ dynamical mean-field theory (DMFT). We find a very good description of the fine spectral features, which improves considerably over the conventional cluster model. We analyze the role of the non-local screening and its relationship to the long-range magnetic order and the lattice geometry. Our results reveal the potential of the present method for the analysis and interpretation of the modern high-energy-resolution experiments.