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 .

We propose a method to compute the transmission through correlated heterostructures by combining density functional and many-body dynamical mean field theories. The heart of this combination consists in porting the many-body self-energy from an all electron basis into a pseudopotential localized atomic basis set. Using this combination we study the effects of local electronic interactions and finite temperatures on the transmission across the Cu 4 CoCu 4 metallic heterostructure. It is shown that as the electronic correlations are taken into account via a local but dynamic self-energy, the total transmission at the Fermi level gets reduced (predominantly in the minority-spin channel), whereby the spin polarization of the transmission increases. The latter is due to a more significant d-electron contribution, as compared to the noncorrelated case in which the transport is dominated by s and p electrons.

The superconductivity in the Bi-II phase of elemental Bismuth (transition temperature Tc ≃ 3.92 K at pressure p ≃ 2.80 GPa) was studied experimentally by means of the muon-spin rotation as well as theoretically by using the Eliashberg theory in combination with Density Functional Theory calculations. Experiments reveal that Bi-II is a type-I superconductor with a zero temperature value of the thermodynamic critical field Bc(0) ≃ 31.97 mT. The Eliashberg theory approach provides a good agreement with the experimental Tc and the temperature evolution of Bc. The estimated value for the retardation (coupling) parameter kBTc/ω ln ≈ 0.07 (ω ln is the logarithmically averaged phonon frequency) suggests that Bi-II is an intermediately-coupled superconductor.Bismuth is element 83 in the periodic table. It is a brittle metal with a silvery white color. Its complex and tunable electronic structure exhibits many fascinating properties that often defy the expectations of conventional theories of metals. Most notably, measurements on Bismuth provided the first evidence of quantum oscillations and the existence of the Fermi surface, thereby experimentally confirming the underlying paradigm of all modern solid state physics.

Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold electrodes, we develop a method that combines density functional theory (DFT), quantum transport theory, numerical renormalization group (NRG) calculations and renormalized super-perturbation theory (rSPT) to compute both equilibrium and non-equilibrium properties of strongly correlated nanoscale systems at low temperatures effectively from first principles. We determine the possible atomic structures of the interfaces between the molecule and the electrodes, which allow us to estimate the Kondo temperature and the characteristic transport properties, which compare well with experiments. By using the non-equilibrium rSPT results we assess the range of validity of equilibrium DFT + NRG-based transmission calculations for the evaluation of the finite voltage conductance. The results demonstrate that our method can provide qualitative insights into the properties of molecular junctions when the molecule-metal contacts are amorphous or generally ill-defined, and that it can further give a fully quantitative description when the experimental contact structures are well characterized.

The contribution of the valence electrons to the Compton profiles of the crystalline alkali metals is calculated using density functional theory. We show that the Compton profiles can be modeled by a q−Gaussian distribution, which is characterized by an anisotropic, element dependent parameter q. Thereby we derive an unexpected scaling behavior of the Compton profiles of all alkali metals.