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

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.

arXiv comment8 pages, 5 figures

References in corpus (42)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Superconducting Dome in Nd${}_{1-x}$Sr${}_x$NiO${}_2$ Infinite Layer Films
• Electronic structure of the parent compound of superconducting infinite-layer nickelates
• Infinite Layer LaNiO(2): Ni(1+)is not Cu(2+)
• A superconducting praseodymium nickelate with infinite layer structure
• Nickelate superconductivity without rare-earth magnetism: (La,Sr)NiO${}_2$
• Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
• Superconductivity in infinite-layer nickelate La${}_{1-x}$Ca${}_x$NiO${}_2$ thin films
• The critical nature of the Ni spin state in doped NdNiO${}_2$
• Similarities and differences between infinite-layer nickelates and cuprates and implications for superconductivity
• Heterointerface engineered electronic and magnetic phases of NdNiO3 thin films
• Model construction and a possibility of cuprate-like pairing in a new d9 nickelate superconductor (Nd,Sr)NiO2
• Late transition-metal oxides with infinite-layer structure: Nickelates versus cuprates
• Nickelate superconductors -- a renaissance of the one-band Hubbard model
• Absence of superconductivity in bulk Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
• Role of $4f$ states in infinite-layer NdNiO${}_2$
• Synthesis and characterization of bulk Nd1-xSrxNiO2 and Nd1-xSrxNiO3
• Electronic structure of rare-earth infinite-layer ReNiO2 (Re=La, Nd)
• Intrinsic magnetism in superconducting infinite-layer nickelates
• Multiorbital processes rule the Nd${}_{1-x}$Sr${}_x$NiO${}_2$ normal state
• Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite Layer Nickelates
• Materials design of dynamically stable $d^9$ layered nickelates
• Electronic and Magnetic Structure of Infinite-layer ${\text{NdNiO}}_2$: Trace of Antiferromagnetic Metal
• Fundamental difference in the electronic reconstruction of infinite-layer vs. perovskite neodymium nickelate films on SrTiO${}_3$(001)
• $f$-electron and magnetic ordering effects in nickelates LaNiO${}_2$ and NdNiO${}_2$: remarkable role of the cuprate-like $3d_{x^2-y^2}$ band
• Reconstructing the polar interface of infinite-layer nickelate thin films
• Fluctuation-frustrated flat band instabilities in NdNiO2
• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Design of $n$- and $p$-type oxide thermoelectrics in LaNiO${}_3$/SrTiO${}_3(001)$ superlattices exploiting interface polarity
• Prediction of thickness limits of ideal polar ultrathin films
• Superconductivity in Infinite-layer Nickelates : Role of Non-zero f-ness
• Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
• Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO${}_3$/LaAlO${}_3(001)$ superlattices
• Spincaloric properties of epitaxial Co${}_2$MnSi/MgO/Co${}_2$MnSi magnetic tunnel junctions
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances
• Digital modulation of the nickel valence state in a cuprate-nickelate heterostructure
• Interplay of growth mode and thermally induced spin accumulation in epitaxial Al/Co${}_2$TiSi/Al and Al/Co${}_2$TiGe/Al contacts
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory
• Adsorption and dissociation of iron phthalocyanine on H/Si(111): Impact of van-der-Waals interactions and perspectives for subsurface doping

Cited by in corpus (5)

• Structural transitions, octahedral rotations, and electronic properties of $A_3$Ni${}_2$O${}_7$ rare-earth nickelates under high pressure
• Optical properties and electronic correlations in La${}_3$Ni${}_2$O${}_7$ bilayer nickelates under high pressure
• First-principles study on Pr-doped Bilayer Nickelate La3Ni2O7
• Signatures of canted antiferromagnetism in infinite-layer nickelates studied by x-ray magnetic dichroism
• Rashba spin-orbit coupling in infinite-layer nickelate films on SrTiO3(001) and KTaO3(001)