Emergence of antiferromagnetic correlations and Kondolike features in a model for infinite layer nickelates

• Published in: npj quantum materials Vol. 9; no. 1; pp. 49 - 7
• Main Authors: Liu, Fangze, Peng, Cheng, Huang, Edwin W., Moritz, Brian, Jia, Chunjing, Devereaux, Thomas P.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 06.06.2024; Nature Publishing Group; Nature Portfolio
• Subjects: 639/301/1034; 639/301/119/997; Antiferromagnetism; Charge density; Condensed Matter Physics; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Electrons; Hybridization; Interlayers; magnetic properties and materials; Orbitals; Physics; Physics and Astronomy; Quantum Physics; Rare earth elements; Structural Materials; Surfaces and Interfaces; Temperature; theory and computation; Thin Films
• ISSN: 2397-4648; 2397-4648
• DOI: 10.1038/s41535-024-00659-x

We report a determinant quantum Monte Carlo study of a two-band model, inspired by infinite-layer nickelates, focusing on the influence of interlayer hybridization between 3 d x 2 − y 2 orbitals derived from Ni (or Ni and O) in one layer and rare-earth ( R ) 5 d orbitals in the other layer, hereafter the Ni and R layers, respectively. For a filling with one electron shared between the two layers on average, interlayer hybridization leads to “self-doped" holes in the Ni layer and the absence of antiferromagnetic ordering, but rather the appearance of spin-density and charge-density stripe-like states. As the interlayer hybridization increases, both the Ni and R layers develop antiferromagnetic correlations, even though either layer individually remains away from half-filling. For hybridization within an intermediate range, roughly comparable to the intralayer nearest-neighbor hopping t Ni , the model develops signatures of Kondo-like physics.