Ab Initio Calculation of Crystalline Electric Fields and Kondo Temperatures in Ce-Compounds

TL;DR

This paper uses ab initio methods to calculate electronic properties of Ce compounds, accurately predicting crystal field splittings and Kondo temperatures, highlighting the importance of detailed hybridization data for understanding their complex behaviors.

Contribution

It introduces a combined ab initio and many-body approach to accurately compute electronic properties of Ce compounds, improving understanding of their magnetic and electronic behaviors.

Findings

Crystalline electric field splittings match experimental trends.

Kondo temperatures are accurately predicted across different compounds.

Highlights the importance of detailed hybridization data for Ce compounds.

Abstract

We have calculated the band-$f$ hybridizations for Ce$_x$La$_{1-x}$M$_3$ compounds ($x=1$ and $x\rightarrow 0$; M=Pb, In, Sn, Pd) within the local density approximation and fed this into a non-crossing approximation for the Anderson impurity model applied to both dilute and concentrated limits. Our calculations produce crystalline electric field splittings and Kondo temperatures with trends in good agreement with experiment and demonstrate the need for detailed electronic structure information on hybridization to describe the diverse behaviors of these Ce compounds.