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• W4327710249 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$_2$." @default.
• W4327710249 created "2023-03-18" @default.
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• W4327710249 date "2023-03-09" @default.
• W4327710249 modified "2023-10-16" @default.
• W4327710249 title "Assignment of excitonic insulators in <i>ab initio</i> theories: The case of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi>NiBr</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>" @default.
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• W4327710249 doi "https://doi.org/10.1103/physrevb.107.115121" @default.
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