Magnetism trends in doped Ce-Cu intermetallics in the vicinity of quantum criticality: Realistic Kondo lattice models based on dynamical mean-field theory

Abstract

The quantum critical point (QCP) in the archetypical heavy-fermion compound ${\mathrm{CeCu}}_{6}$ doped by Au is described, accounting for the localized $4f$ electron of Ce, using realistic electronic structure calculations combined with dynamical mean-field theory. Magnetism trends in $\mathrm{Ce}{({\mathrm{Cu}}_{1\ensuremath{-}\ensuremath{\epsilon}}{\mathrm{Au}}_{\ensuremath{\epsilon}})}_{6}$ ($0<\ensuremath{\epsilon}\ensuremath{\ll}1$) are compared with those in Co-doped ${\mathrm{CeCu}}_{5}$, which resides on the nonferromagnetic side of the composition space of one of the earliest rare-earth permanent magnet compounds, $\mathrm{Ce}{(\mathrm{Co},\mathrm{Cu})}_{5}$. The construction of a realistic Doniach phase diagram shows that the system crosses over a magnetic quantum critical point in the Kondo lattice in $0.2<x<0.4$ of $\mathrm{Ce}{({\mathrm{Cu}}_{1\ensuremath{-}x}{\mathrm{Co}}_{x})}_{5}$. Comparison between Au-doped ${\mathrm{CeCu}}_{6}$ and Co-doped ${\mathrm{CeCu}}_{5}$ reveals that the swept region in the vicinity of QCP for the latter thoroughly covers that of the former. The implications of these trends on the coercivity of the bulk rare-earth permanent magnets are discussed.