Material-Specific Investigations of Correlated Electron Systems

TL;DR

This paper uses advanced numerical methods combining density functional theory and DMFT to study the electronic properties and phase transitions in strongly correlated materials, providing detailed insights into their behavior under various conditions.

Contribution

It applies a combination of LDA and DMFT with quantum Monte Carlo to investigate specific correlated materials, including pressure-induced transitions and spectral properties, advancing computational approaches in the field.

Findings

Pressure-induced metal-insulator transitions in Fe2O3 and NiS2

Charge susceptibility insights for Yb metal

Spectral properties of a correlated band-insulator model

Abstract

We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT). For the solution of the DMFT equations a continuous-time quantum Monte-Carlo algorithm was employed. All simulations were performed on the supercomputer HLRB II at the Leibniz Rechenzentrum in Munich. Specifically we have analyzed the pressure induced metal-insulator transitions in Fe2O3 and NiS2, the charge susceptibility of the fluctuating-valence elemental metal Yb, and the spectral properties of a covalent band-insulator model which includes local electronic correlations.