Ab initio many-body GW correlations in the electronic structure of LaNiO2

Olevano V.;Bernardini F.;Blase X.;Cano A.

2020-01-01

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Abstract

We present an ab initio GW self-energy calculation of the electronic structure of LaNiO2. 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 -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.