A comparative study of CeCoIn5 and CeIrIn5 using DFT+DMFT

We present a comparative study of low temperature properties in heavy fermion materials CeCoIn5 and CeIrIn5 by means of the combination of density function theory and single-site dynamical mean-field theory. An efficient continuous-time quantum Monte-Carlo impurity solver in which charge fluctuations of $f^{n}\rightarrow f^{n\pm1}$ are treated as virtual processes without applying explicit Schrieffer-Wolff transformation is adopted in the simulation. The detailed evolutions of quasi-particle weight, Ce-$4f$ density of states, momentum-resolved spectral functions and specific heat etc., are calculated in a temperature range $T\in[10,100]$K. Upon decreasing temperature, both materials emerge heavily renormalized quasi-particle bands which are consistent with the ARPES experiments. Furthermore, we find that CeIrIn5, with a higher density states and a wider dispersion near Fermi level, is more itinerant than CeCoIn5.