The electronic structure of palladium in the presence of many-body effects

TL;DR

This study investigates how many-body electronic interactions influence palladium's electronic structure, showing improved agreement with experiments and highlighting specific Fermi surface modifications due to correlations.

Contribution

The paper combines LDA+DMFT with the fluctuation exchange approximation to analyze correlation effects in palladium, comparing results with GW and experimental data.

Findings

Correlation effects modify the Fermi surface around the L-point.

Spectral functions from LDA+DMFT and GW are similar for weak interactions.

Including correlations improves agreement with experimental lattice constants and bulk modulus.

Abstract

Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a combined density functional and dynamical mean field theory, LDA+DMFT, based on the fluctuation exchange approximation. The agreement between the experimentally determined and the theoretical lattice constant and bulk modulus is improved when correlation effects are included. It is found that correlations modify the Fermi surface around the neck at the $L$-point while the Fermi surface tube structures show little correlation effects. At the same time we discuss the possibility of satellite formation in the high energy binding region. Spectral functions obtained within the LDA+DMFT and $GW$ methods are compared to discuss non-local correlation effects. For relatively weak interaction strength of the local Coulomb and exchange parameters spectra from LDA+DMFT shows no major difference in comparison to $GW$.