Nature of the magnetic coupling in infinite-layer nickelates versus cuprates

TL;DR

This study uses first-principles simulations to analyze the magnetic interactions in infinite-layer nickelates, revealing differences from cuprates and highlighting their potential as a platform for studying unconventional superconductivity.

Contribution

It provides a detailed first-principles analysis of magnetic coupling in NdNiO2, showing how doping and electron interactions influence magnetic order, distinct from cuprates.

Findings

Sr doping induces a transition to Ni C-type AFM order.

Nd 4f electrons stabilize C-type AFM order.

Bad-metal state persists under strain.

Abstract

In contrast to the cuprates, where the proximity of antiferromagnetism (AFM) and superconductivity is well established, first indications for AFM interactions in superconducting infinite-layer nickelates were only recently obtained. Here, we explore, based on first-principles simulations, the nature of the magnetic coupling in NdNiO2 as a function of the on-site Coulomb and exchange interaction, varying the explicit hole doping and the treatment of the Nd $4f$ electrons. The $U$-$J$ phase diagrams for undoped nickelates and cuprates indicate $G$-type ordering, yet show different $U$ dependency. By either Sr hole doping or explicit treatment of the Nd $4f$ electrons, we find a transition to a Ni $C$-type AFM ground state. We trace the effect of Sr doping back to a distinct accommodation of the holes by the Ni versus Cu $e_g$ orbitals. The interaction between Nd $4f$ and Ni $3d$ states stabilizes $C$-type AFM order on both sublattices. Though spin-orbit interactions induce a band splitting near the Fermi energy, the bad-metal state is retained even under epitaxial strain. These results establish the distinct role of the magnetic interactions in the nickelates versus the cuprates and suggest the former as a unique platform to investigate the relation to unconventional superconductivity.