Electronic structure and magnetism in infinite-layer nickelates RNiO${}_2$ (R= La-Lu)

Abstract

Using first-principles calculations, we analyze the evolution of the electronic structure and magnetic properties of infinite-layer nickelates RNiO${}_2$ (R= rare-earth) as R changes across the lanthanide series from La to Lu. By correlating these changes with in-plane and out-of-plane lattice parameter reductions, we conclude that the in-plane Ni-O distance is the relevant control parameter in infinite-layer nickelates. An antiferromagnetic ground state is obtained for all RNiO${}_2$ (R=La-Lu). This antiferromagnetic state remains metallic across the lanthanide series and is defined by a multiorbital picture with low-energy relevance of a flat Ni-d${}_{z^2}$ band pinned at the Fermi level, in contrast to cuprates. Other non-cuprate-like properties such as the involvement of R-$d$ bands at the Fermi level, a large charge transfer energy, and a suppressed superexchange are robust for all RNiO${}_2$ materials.

arXiv comment17 pages, 15 figures

References in corpus (26)

• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
• Superconducting Dome in Nd${}_{1-x}$Sr${}_x$NiO${}_2$ Infinite Layer Films
• Phase diagram and superconducting dome of infinite-layer $\mathrm{N}{\mathrm{d}}_{1-\mathrm{x}}\mathrm{S}{\mathrm{r}}_{\mathrm{x}}\mathrm{Ni}{\mathrm{O}}_2$ thin films
• Infinite Layer LaNiO(2): Ni(1+)is not Cu(2+)
• Physics of ultrathin films and heterostructures of rare earth nickelates
• Turning a nickelate Fermi surface into a cuprate-like one through heterostructuring
• Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
• Self-doped Mott insulator for parent compounds of nickelate superconductors
• 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
• 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
• Anisotropy and Magnetism in the LSDA+U Method
• Mimicking cuprates: large orbital polarization in a metallic square-planar nickelate
• Nickelate superconductors $--$ Multiorbital nature and spin freezing
• Reconciling the ionic and covalent pictures in rare-earth nickelates
• Role of $4f$ states in infinite-layer NdNiO${}_2$
• Electronic structure of rare-earth infinite-layer ReNiO2 (Re=La, Nd)
• Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy
• Multiorbital processes rule the Nd${}_{1-x}$Sr${}_x$NiO${}_2$ normal state
• Materials design of dynamically stable $d^9$ layered nickelates
• Electronic and Magnetic Structure of Infinite-layer ${\text{NdNiO}}_2$: Trace of Antiferromagnetic Metal
• Materials Design for New Superconductors
• Fluctuation-frustrated flat band instabilities in NdNiO2
• Electron doped layered nickelates: spanning the phase diagram of the cuprates
• Proposed ordering of textured spin singlets in a bulk infinite layer nickelate

Cited by in corpus (30)

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• Phase Diagram of Infinite Layer Praseodymium Nickelate Pr${}_{1-x}$Sr${}_x$NiO${}_2$ Thin Films
• Superconductivity in infinite-layer nickelates
• Orbital and Spin Character of Doped Carriers in Infinite-Layer Nickelates
• Strong Superexchange in a $d^{9-\delta }$ Nickelate Revealed by Resonant Inelastic X-Ray Scattering
• Magnetic correlations in infinite-layer nickelates: an experimental and theoretical multi-method study
• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Nickelate superconductors: an ongoing dialog between theory and experiments
• Preparation of superconducting thin films of infinite-layer nickelate Nd${}_{0.8}$Sr${}_{0.2}$NiO${}_2$
• Doping-dependent character and possible magnetic ordering of NdNiO${}_2$
• Electronic structure and magnetic properties of higher-order layered nickelates: La${}_{n+1}$Ni${}_n$O${}_{2n+2}$ ($n=4-6$)
• Experimental Progress on the Emergent Infinite-Layer Ni-Based Superconductors
• Geometric effects in the infinite-layer nickelates
• Electronic structure of higher-order Ruddlesden-Popper nickelates
• Role of Oxygen States in the Low Valence Nickelate La${}_4$Ni${}_3$O${}_8$
• Correlated electronic structure of a quintuple-layer nickelate
• Topotactic-hydrogen forms chains in $AB$O${}_2$ nickelate superconductors
• Dynamical structural instability and its implication on the physical properties of infinite-layer nickelates
• Many-body electronic structure of $d^{9-\delta }$ layered nickelates
• Electronic structure of LaNiO${}_2$ and CaCuO${}_2$ from self consistent vertex corrected GW approach
• Scanning SQUID study of ferromagnetism and superconductivity in infinite-layer nickelates
• Stabilization of singlet hole-doped state in infinite-layer nickelate superconductors
• Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory
• Thin-film aspects of superconducting nickelates
• Possible structural quantum criticality tuned by rare-earth ion substitution in infinite-layer nickelates
• Conductivity of infinite-layer NdNiO${}_2$ as a probe of spectator bands
• Influence of $f$ Electrons on the Electronic Band Structure of Rare-Earth Nickelates
• Pressure effects on the electronic structure and magnetic properties of infinite-layer nickelates
• Emergence and tunability of Fermi-pocket and electronic instabilities in layered Nickelates
• Orbital-selective spin-triplet superconductivity in infinite-layer LaNiO${}_2$