# Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeS

## TL;DR

This study uses advanced computational methods to reveal how electronic correlations in tetragonal FeS cause a Lifshitz transition, significantly altering its electronic structure, magnetic properties, and orbital behavior.

## Contribution

It demonstrates the correlation-induced Lifshitz transition and orbital-dependent effects in FeS, highlighting the complex interplay between structure and electronic correlations.

## Key findings

- Lifshitz transition caused by lattice expansion and Van Hove singularity shift
- Orbital-dependent growth of local magnetic moments and correlations
- Weak effective mass enhancement despite strong correlation effects

## Abstract

Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties, orbital-dependent band renormalizations, and Fermi surface of the tetragonal phase of bulk FeS. We perform a direct structural optimization of the $P_4/nmm$ crystal structure of paramagnetic FeS, with respect to the lattice constant $a$ and the internal coordinate $z_\mathrm{S}$ of atom S. Our results show an anomalous sensitivity of the electronic structure and magnetic properties of FeS to fine details of its crystals structure. Upon expansion of the lattice volume, we observe a remarkable change of the electronic structure of FeS which is associated with a complete reconstruction of the Fermi surface topology (Lifshitz transition). This behavior is ascribed to a correlation-induced shift of the Van Hove singularity associated with the Fe $t_2$ orbitals at the $M$ point across the Fermi level. The Lifshitz phase transition is accompanied by a significant growth of local magnetic moments and emergence of strong orbital-selective correlations. It is seen as a pronounced anomaly (`kink') in the total energies upon expansion of the lattice, associated with a remarkable enhancement of compressibility. This behavior is accompanied by an orbital-dependent formation of local moments, a crossover from itinerant to localized orbital-selective moment behavior of the Fe $3d$ electrons. While exhibiting weak effective mass enhancement of the Fe $3d$ states $m^*/m \sim 1.3-1.4$, correlation effects reveal a strong impact on a position of the Van Hove singularity at the $M$ point, implying a complex interplay between electronic correlations and band structure effects in FeS.