Infinite-layer nickelate superconductors are typically synthesized as thin films and thus include, besides the more bulk-like inner layers, distinct surface and interface layers in contact with the vacuum and substrate, respectively. Here, we employ density-functional theory and dynamical mean-field theory to investigate how electronic correlations influence these surface and interface regions. Our results show that electronic correlations can significantly modify the electronic structure, even driving surface layers into a Mott-insulating state with a 3d8 electronic configuration. Moreover, surface termination effects induce a polar field that can shift the Γ and A pocket above the Fermi level, even for the undoped parent compound NdNiO2. Finally, for an n-type interface, often synthesized experimentally, we find the Ti 3d orbitals to become electron doped.
@article{arxiv.2509.09184,
title = {Surfaces and interfaces of infinite-layer nickelates studied by dynamical mean-field theory},
author = {Leonard M. Verhoff and Liang Si and Karsten Held},
journal= {arXiv preprint arXiv:2509.09184},
year = {2025}
}