Ab initio Approach to Collective Excitations in Excitonic Insulators

TL;DR

This paper introduces a first-principles method to analyze collective excitations in excitonic insulators, charge/spin density waves, and superconductors, enabling detailed predictions of excited state phenomena.

Contribution

It derives a Bethe-Salpeter-Equation-based approach for particle-hole excitations and demonstrates its application to excitonic phases in bilayer materials.

Findings

Identified gapless phase-mode in excitonic insulators

Detected subgap Bardasis-Schrieffer modes

Observed above-gap scattering states

Abstract

An ab initio approach is presented for studying the collective excitations in excitonic insulators, charge/spin density waves and superconductors. We derive the Bethe-Salpeter-Equation for the particle-hole excitations in the quasiparticle representation, from which the collective excited states are solved and the corresponding order parameter fluctuations are computed. This method is demonstrated numerically for the excitonic insulating phases of the biased WSe2-MoSe2 bilayer. It reveals the gapless phase-mode, the subgap Bardasis-Schrieffer modes and the above-gap scattering states. Our work paves the way for quantitative predictions of excited state phenomena from first-principles calculations in electronic systems with spontaneous symmetry breaking.