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.
@article{arxiv.2001.09194,
title = {Ab initio many-body GW correlations in the electronic structure of LaNiO$_2$},
author = {Valerio Olevano and Fabio Bernardini and Xavier Blase and Andrés Cano},
journal= {arXiv preprint arXiv:2001.09194},
year = {2020}
}