Dynamical mean field theory of correlated gap formation in Pu monochalcogenides

TL;DR

This paper uses dynamical mean field theory to study correlated gap formation in Pu monochalcogenides, successfully explaining experimental observations and improving upon static approaches.

Contribution

It demonstrates that DMFT captures the correlated insulator state and pressure-dependent gap behavior in Pu monochalcogenides, surpassing static LDA+U methods.

Findings

DMFT predicts the correlated insulator state at elevated temperatures.

DMFT explains the pressure-induced increase of the electronic gap.

The approach accurately reproduces the anomalous lattice constant behavior.

Abstract

The correlated Kondo insulator state of the plutonium monochalcogenides is investigated using the dynamical mean field theory (DMFT) and the local density approximation +U (LDA+U). The DMFT-dynamical fluctuations lead to a correlated insulator state at elevated temperature, in sharp contrast to the static LDA+U approach that fails to reproduce both the insulating behavior and anomalous lattice constant. The DMFT conversely predicts the experimentally observed anomalous increase of the gap with pressure and explains the lattice constant very well.