First Principle Simulations of Heavy Fermion Cerium Compounds Based on the Kondo Lattice

TL;DR

This paper introduces a first-principles computational framework for heavy-fermion materials based on the Kondo lattice model, combining density functional theory, quantum Monte Carlo, and dynamical mean field theory to predict magnetic properties.

Contribution

It presents a novel integrated approach for ab initio simulations of heavy-fermion compounds using the Kondo lattice Hamiltonian with parameters derived from density functional calculations.

Findings

Successfully reproduces Neel temperatures of Cerium-122 compounds.

Organizes results on a universal Doniach phase diagram.

Captures the trend around the magnetic quantum critical point.

Abstract

We propose a new framework for first-principle calculations of heavy-fermion materials. These are described in terms of the Kondo lattice Hamiltonian with the parameters extracted from a realistic density functional based calculation which is then solved using continuous-time quantum Monte Carlo method and dynamical mean field theory. As an example, we show our results for the Neel temperatures of Cerium-122 compounds (CeX2Si2 with X=Ru, Rh, Pd, Cu, Ag, and Au) where the general trend around the magnetic quantum critical point is successfully reproduced. Our results are organized on a universal Doniach phase diagram in a semi-quantitative way.