First-principle Simulations of Heavy Fermion Materials

Heavy fermion materials, one of the most challenging topics in condensed matter physics, pose a variety of interesting properties and have attracted extensive studies for decades. Although there has been great success in explaining many ground- state properties of solids, the well-known theoretical calculations based on density functional theory (DFT) in its popular local density approximation (LDA) fail to describe heavy fermion materials due to improper treatment of many-body correlation effects. Here with the implementations of dynamical mean-field theory (DMFT) and the Gutzwiller variational method, the computational simulation of the heavy fermion materials is explored further and better compared with experimental data.;In this dissertation, first, the theoretical background of DMFT and LDA+G methods is described in detail. The rest is the application of these techniques and is basically divided into two parts. First, the continuous-time quantum Monte Carlo (CT-QMC) method combined with DMFT is used to calculate and compare both the periodic Anderson model (PAM) and the Kondo lattice model (KLM). Different parameter sets of both models are connected by the Schrieffer-Wolff transformation. For spin and orbital degeneracy N = 2 case, a special particle-hole symmetric case of PAM at half-filling which always fixes one electron per impurity site is compared with the results of the KLM. We find a good mapping between PAM and KLM in the limit of large on-site Hubbard interaction U for different properties like self-energy, quasiparticle residue and susceptibility. This allows us to extract quasiparticle mass renormalizations for the f-electrons directly from KLM. The method is further applied to higher degenerate cases and to the realistic heavy fermion system CeRhIn5 in which the estimate of the Sommerfeld coefficient is proven to be close to the experimental value.;Second, a series of Cerium based heavy fermion materials is studied using a combination of local density functional theory and many-body Gutzwiller approximation. Computed orbital dependent electronic mass enhancement parameters are compared with available data extracted from measured values of the Sommerfeld coefficient. The Gutzwiller density functional theory is shown to follow the trends across a variety of Ce compounds remarkably well, and to give important insights on orbital selective mass renormalizations that allows a better understanding of a wide spread of data.