Nature of symmetry breaking at the excitonic insulator transition: Ta$_2$NiSe$_5$

TL;DR

This paper investigates the symmetry breaking mechanism in Ta$_2$NiSe$_5$, revealing a purely electronic excitonic order parameter that drives the transition from orthorhombic to monoclinic phase, providing a theoretical framework for excitonic insulators.

Contribution

It identifies the discrete lattice symmetries broken at the transition and characterizes the electronic order parameter responsible for the phase change in Ta$_2$NiSe$_5$.

Findings

Discovered the specific discrete symmetries broken at the transition.

Identified a purely electronic excitonic order parameter.

Linked the electronic order to the observed lattice distortion.

Abstract

Ta$_2$NiSe$_5$ is one of the most promising materials for hosting an excitonic insulator ground state. While a number of experimental observations have been interpreted in this way, the precise nature of the symmetry breaking occurring in Ta$_2$NiSe$_5$, the electronic order parameter, and a realistic microscopic description of the transition mechanism are, however, missing. By a symmetry analysis based on first-principles calculations, we uncover the \emph{discrete} lattice symmetries which are broken at the transition. We identify a purely electronic order parameter of excitonic nature that breaks these discrete crystal symmetries and contributes to the experimentally observed lattice distortion from an orthorombic to a monoclinic phase. Our results provide a theoretical framework to understand and analyze the excitonic transition in Ta$_2$NiSe$_5$ and settle the fundamental questions about symmetry breaking governing the spontaneous formation of excitonic insulating phases in solid-state materials.