Assignment of excitonic insulators in \textit{ab initio} theories: the case of NiBr${}_2$

Abstract

In this work we perform a detailed first-principles analysis of the electronic and optical properties of NiBr${}_2$ within the state-of-the-art $GW$+BSE scheme to determine whether this system displays negative excitonic energies, which would identify it as an (half) excitonic insulator. Particular attention is payed to the convergence of the $GW$ band structure and to the consistency between approximations employed in the ground-state calculations and approximations employed in the linear response calculations. We show that these two issues play a crucial role in identifying the excitonic nature of NiBr${}_2$.

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Cited by in corpus (2)

• A New Era of Excitonic Insulators
• Excitons and Optical Response in Excitonic Insulator Candidate TiSe${}_2$