Influence of Hund's exchange and spin-orbit coupling on spectral properties of fcc-Ce: DFT+DMFT study

TL;DR

This study uses DFT+DMFT with Hybridization expansion CT-QMC to analyze how Hund's exchange and spin-orbit coupling affect the spectral properties of fcc-Ce, revealing SOC's role near the Fermi level and negligible impact of Hund's exchange.

Contribution

It provides a detailed analysis of Hund's exchange and SOC effects on Ce's spectral properties using advanced computational methods.

Findings

SOC influences spectral shape near the Fermi level

Hund's exchange has negligible effect on spectra

Spectral properties were accurately modeled with DFT+DMFT

Abstract

Spectral properties of fcc-Ce have been calculated in frames of modern DFT+DMFT method with Hybridization expansion CT-QMC solver. The influence of Hund's exchange and spin-orbit coupling (SOC) on spectral properties of Ce were investigated. SOC is responsible for the shape of spectra near the Fermi level and Hund's exchange interaction doesn't change the obtained spectra and can be neglected.