Electronic structure of CeIr3 superconductor: DMFT studies

TL;DR

This study uses DMFT to accurately model the electronic structure of CeIr3 superconductor, overcoming limitations of previous methods and aligning theoretical predictions with experimental data.

Contribution

The paper demonstrates that DMFT captures the hybridization effects in CeIr3, providing a more accurate description of its electronic properties compared to GGA and GGA+U methods.

Findings

DMFT reproduces the experimental electronic specific heat coefficient

Strong hybridization of Ce 4f and Ir 5d states observed

Corrects the underestimated density of states at the Fermi level

Abstract

We present the band structure of CeIr$_3$ superconductor calculated within the dynamical mean field theory (DMFT). Standard GGA and GGA+U methods fail to reproduce the experimental electronic specific heat coefficient $\gamma_{\rm expt.}$ due to the underestimated density of states at the Fermi level $N(E_F)$ followed by an overestimated strength of electron-phonon coupling (EPC) calculated as a renormalization of $\gamma_{\rm expt.}$. The DMFT study shows a strong hybridization of $4f$ states of Ce with $5d$-states of Ir, which leads to the larger $N(E_F)$ giving the correct $\gamma_{\rm expt.}$ with a moderate EPC in agreement with the experimental data.