<i>Ab initio</i> many-body <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> correlations in the electronic structure of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LaNiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>

Abstract

We present an ab initio $GW$ self-energy calculation of the electronic structure of ${\mathrm{LaNiO}}_{2}$. With respect to density-functional theory, we find that in $GW$ the La $4f$ states undergo an important $+2$ eV upward shift from the Fermi level, while the O $2p$ states are pulled down by $\ensuremath{-}1.5$ eV, thus reinforcing the charge-transfer character of this material. However, $GW$ many-body effects leave the $d$-like bands at the Fermi level almost unaffected, so that the Fermi-surface topology is preserved, unlike in cuprates.

Topics & Concepts