Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory

Abstract

The recent observation of superconductivity in infinite-layer nickelates has brought intense debate on the established knowledge of unconventional superconductivity based on the cuprates. Despite many similarities, the nickelates differ from the cuprates in many characteristics, the most notable one among which is the magnetism. Instead of a canonical antiferromagnetic Mott insulator as the undoped cuprates, from which the superconductivity is generally believed to arise upon doping, the undoped nickelates show no sign of magnetic ordering in experiments. Through a combined density functional theory, dynamical mean-field theory, and model study, we show that although the increased energy splitting between O-$p$ orbital and Cu/Ni-$d$ orbital (${\Delta }_{dp}$) results in larger magnetic moment in nickelates, it also leads to stronger antiferromagnetism/ferromagnetism competition, and weaker magnetic exchange coupling. Meanwhile, the self-doping effect caused by Nd-$d$ orbital screens the magnetic moment of Ni. The Janus-faced effect of ${\Delta }_{dp}$ and self-doping effect together give a systematic understanding of magnetic behavior in nickelates and explain recent experimental observations.

10 pages, 9 figures

References in corpus (9)

• Continuous-time Monte Carlo methods for quantum impurity models
• Screened Coulomb interaction in the maximally localized Wannier basis
• Self-doped Mott insulator for parent compounds of nickelate superconductors
• Late transition-metal oxides with infinite-layer structure: Nickelates versus cuprates
• Role of $4f$ states in infinite-layer NdNiO${}_2$
• Electronic structure of rare-earth infinite-layer ReNiO2 (Re=La, Nd)
• Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
• Electronic correlations and magnetic interactions in infinite-layer NdNiO${}_2$
• Short-range magnetic interactions and spin-glass behavior in the quasi-2D nickelate Pr4Ni3O8

Cited by in corpus (1)

• Influence of $f$ Electrons on the Electronic Band Structure of Rare-Earth Nickelates