Electronic coherence in $\delta$-Pu: A DMFT study

TL;DR

This study employs a combined DFT and DMFT approach with quantum Monte Carlo to investigate electronic coherence and magnetic properties of elta-Pu, revealing temperature-dependent coherence effects and magnetic susceptibility behavior.

Contribution

First approximation-free DMFT calculation of elta-Pu including full rotationally-invariant exchange interaction, elucidating electronic coherence and magnetic properties.

Findings

elta-Pu exhibits Pauli-like magnetic susceptibility near ambient temperature.

Volume expansion induces a crossover from incoherent to coherent electronic behavior at lower temperatures.

Electronic coherence explains the absence of local magnetic moments in elta-Pu.

Abstract

A combination of Density Functional Theory and the Dynamical Mean Field theory (DMFT) is used to calculate the magnetic susceptibility, heat capacity, and the temperature dependence of the valence band photoemission spectra. The continuous-time hybridization expansion quantum Monte-Carlo is utilized to provide the first approximation-free DMFT solution of \emph{fcc} $\delta$-Pu which includes the full rotationally-invariant exchange interaction. We predict that $\delta$-Pu has a Pauli-like magnetic susceptibility near ambient temperature, as in experiment, indicating that electronic coherence causes the absence of local moments. Additionally, We show that volume expansion causes a crossover from incoherent to coherent electronic behavior at increasingly lower temperatures.