Electronic structure of CeRu4Sn6: a density functional plus dynamical mean field theory study

TL;DR

This study uses advanced computational methods to analyze the electronic structure of CeRu4Sn6, revealing its anisotropic properties, dominant Ce-$f$ states, and weak metallicity despite being a Kondo insulator.

Contribution

It combines density functional theory with dynamical mean field theory to elucidate the electronic and magnetic properties of CeRu4Sn6, aligning with experimental observations.

Findings

Ce-$f$ state has total angular momentum J=5/2 and m_J=±1/2

CeRu4Sn6 exhibits a direct Kondo insulator gap but remains weakly metallic

Band crossing and negative indirect gap cause metallic behavior despite the insulator gap

Abstract

The Kondo system CeRu$_4$Sn$_6$ shows a strong anisotropy in its electric, optic and magnetic properties. We employ density functional theory plus dynamical mean field theory and show that the predominant Ce-$f$ state has total angular moment $J=5/2$ and $z$-component $m_J=\pm 1/2$ in agreement with recent X-ray absorption experiments. Even though CeRu$_4$Sn$_6$ has the direct gap of a Kondo insulator through most of the Brillouin zone it remains weakly metallic. This is because of (i) a band crossing in the $z$-direction and (ii) a negative indirect gap.