Exploring two-dimensional van der Waals heavy-fermion material: Data mining theoretical approach

TL;DR

This paper uses a data-driven theoretical approach combining DFT and DMFT to identify and analyze potential 2D van der Waals heavy-fermion materials, highlighting CeSiI as a promising candidate with controllable quantum critical behavior.

Contribution

It introduces a novel data mining method using DFT+DMFT to discover 2D vdW heavy-fermion materials, specifically identifying CeSiI as an ideal candidate.

Findings

CeSiI maintains its Kondo resonance upon exfoliation

Strain and doping can control the quantum critical point in CeSiI

CeSiI is a promising 2D vdW heavy-fermion material

Abstract

The discovery of two-dimensional (2D) van der Waals (vdW) materials often provides interesting playgrounds to explore novel phenomena. One of the missing components in 2D vdW materials is the intrinsic heavy-fermion systems, which can provide an additional degree of freedom to study quantum critical point (QCP), unconventional superconductivity, and emergent phenomena in vdW heterostructures. Here, we investigate 2D vdW heavy-fermion candidates through the database of experimentally known compounds based on dynamical mean-field theory calculation combined with density functional theory (DFT+DMFT). We have found that the Kondo resonance state of CeSiI does not change upon exfoliation and can be easily controlled by strain and surface doping. Our result indicates that CeSiI is an ideal 2D vdW heavy-fermion material and the quantum critical point can be identified by external perturbations.