Daily Overview: This post sorts papers by relevance to nickelate superconductors. Summaries are AI-generated and may contain errors. arXiv submission processing window: times are unavailable (UTC).
1. Structural stability, electronic structure, and magnetic properties of the single-layer trilayer La3Ni2O7 polymorph
- Relevance Score:
5.9469 - Authors: Shekhar Sharma, Yi-Feng Zhao, Antia S. Botana
- Link: http://arxiv.org/abs/2601.15858v1
- Paper page: Structural stability, electronic structure, and magnetic properties of the single-layer trilayer La₃Ni₂O₇ polymorph
Summary: This study systematically investigates the structural stability, electronic structure, and magnetic properties of the alternating monolayer-trilayer (1313) stacked La₃Ni₂O₇ polymorphs using first-principles calculations and group theory analysis. At ambient pressure, the highest-symmetry Cmmm structure exhibits multiple unstable phonon branches at high-symmetry points in the Brillouin zone, and the corresponding distortions can lead to another experimentally reported space group Imma, which features NiO₆ octahedral tilting. Magnetic analysis indicates that the electronic structure of this material at ambient pressure is predominantly governed by the trilayer block, whereas the monolayer block is in a Mott insulating state. Under pressure, the tetragonal P4/mmm structure becomes stable, consistent with experimental observations. The study reveals that octahedral tilting is not a prerequisite for superconductivity and elucidates the symmetry relationships among different space groups as well as the pressure-driven structural phase transition mechanism.