Modelling the Localized to Itinerant Electronic Transition in the Heavy Fermion System CeIrIn5

We address the fundamental question of crossover from localized to itinerant state of a paradigmatic heavy fermionmaterial CeIrIn5. The temperature evolution of the one electron spectra and the optical conductivity is predicted from first principles calculation. The buildup of coherence in the form of a dispersive many body feature is followed in detail and its effects on the conduction electrons and optical conductivity of the material is revealed. We find multiple hybridization gaps and link them to the crystal structure of the material. Our theoretical approach explains the multiple peak structures observed in optical experiments and the sensitivity of CeIrIn5 to substitutions of the transition metal element and may provide a microscopic basis for the more phenomenological descriptions currently used to interpret experiments in heavy fermion systems.Comment: 12 pages, 3 figure

Phase diagram, energy scales and nonlocal correlations in the Anderson lattice model

We study the Anderson lattice model with one f-orbital per lattice site as the simplest model which describes generic features of heavy fermion materials. The resistivity and magnetic susceptibility results obtained within dynamical mean field theory (DMFT) for a nearly half-filled conduction band show the existence of a single energy scale $T^*$ which is similar to the single ion Kondo temperature $T_K^o$. To determine the importance of inter-site correlations, we have also solved the model within cellular DMFT (CDMFT) with two sites in a unit cell. The antiferromagnetic region on the phase diagram is much narrower than in the single-site solution, having a smaller critical hybridization $V_c$ and N\'eel temperature $T_N$. At temperatures above $T_N$ the nonlocal correlations are small, and the DMFT paramagnetic solution is in this case practically exact, which justifies the ab initio LDA+DMFT approach in theoretical studies of heavy fermions. Strong inter-site correlations in the CDMFT solution for $T<T_N$, however, indicate that they have to be properly treated in order to unravel the physical properties near the quantum critical point.Comment: 10 page

Self consistent GW determination of the interaction strength: application to the iron arsenide superconductors

We introduce a first principles approach to determine the strength of the electronic correlations based on the fully self consistent GW approximation. The approach provides a seamless interface with dynamical mean field theory, and gives good results for well studied correlated materials such as NiO. Applied to the recently discovered iron arsenide materials, it accounts for the noticeable correlation features observed in optics and photoemission while explaining the absence of visible satellites in X-ray absorption experiments and other high energy spectroscopies.Comment: 3 figs, 4 page