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

Valerio Olevano (1) , Fabio Bernardini (2) , Xavier Blase (1) , Andres Cano (1)

1 NEEL - TMC - Théorie de la Matière Condensée
2 UniCa - Università degli Studi di Cagliari = University of Cagliari

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.

Domaines: Matière Condensée [cond-mat]

Valerio Olevano, Fabio Bernardini, Xavier Blase, Andres Cano. Ab initio many-body GW correlations in the electronic structure of LaNiO2. Physical Review B, 2020, 101 (16), pp.161102. ⟨10.1103/PhysRevB.101.161102⟩. ⟨hal-02534224v2⟩