Electronic structure of palladium in the presence of many-body effects

Abstract

Including on-site electronic interactions described by the multiorbital 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 $\mathit{GW}$ methods are compared to discuss nonlocal correlation effects. For relatively weak local Coulomb interaction and Hund's exchange coupling the LDA+DMFT spectra show no major difference in comparison to $\mathit{GW}$.