Ab initio many-body GW correlations in the electronic structure of LaNiO2
【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.
【Author】
Valerio Olevano, Fabio Bernardini, Xavier Blase, Andrés Cano
【Journal】
Physical Review B(IF：3.7) Time：2020-04-04
