Daily Overview: Today’s highlight focuses on deepening the understanding of the electronic structure of mixed Ruddlesden-Popper nickelates. Specifically, Ezra Day-Roberts et al. employed a combined DFT and DMFT approach to systematically compare the electronic structure, magnetism, and correlation effects of infinite-layer nickelate LaNiO₂ under electron and hole doping. They discovered a significant asymmetry: hole doping strongly suppresses the self-doping effect of the rare-earth 5d electron pockets, whereas electron doping enlarges these pockets without effectively hole-doping the Ni-d_{x²-y²} orbitals, leading to markedly different magnetic behaviors—hole doping rapidly suppresses antiferromagnetic order, while under electron doping, the antiferromagnetic state remains the ground state. Despite these pronounced differences, electronic correlations are consistently dominated by the Ni-d_{x²-y²} orbital, indicating that a single-band description can be applied to both doping scenarios. This provides a key theoretical basis for understanding nickelate superconductivity and its analogy with copper oxides. arXiv submission processing window: 2026-06-02 00:00 to 2026-06-02 00:00 UTC.

1. Electron vs. hole doping in infinite-layer nickelates: electronic structure, magnetism and correlations

Summary: This study systematically compares the electronic structure, magnetic properties, and correlation effects of infinite-layer nickelate LaNiO₂ under electron doping and hole doping using a combined density functional theory (DFT) and dynamical mean-field theory (DMFT) approach. The calculations reveal a significant asymmetry: hole doping strongly suppresses the self-doping effect of the rare-earth 5d electron pocket, whereas electron doping enlarges these pockets but fails to effectively hole-dope the Ni-d_{x²-y²} orbital. This discrepancy leads to markedly different magnetic behaviors—hole doping rapidly suppresses the antiferromagnetic order, while under electron doping the antiferromagnetic state remains the ground state. Despite the stark differences in magnetic and electronic structures on the two doping sides, the electronic correlations are always dominated by the Ni-d_{x²-y²} orbital, indicating that a single-band description is applicable to both electron-doped and hole-doped infinite-layer nickelates. This work provides key theoretical insights for understanding nickelate superconductivity and its analogy with copper oxides.