Electronic structure and magnetic properties of higher-order layered nickelates: La${}_{n+1}$Ni${}_n$O${}_{2n+2}$ ($n=4-6$)

Abstract

The recent discovery of superconductivity in Sr-doped NdNiO${}_2$, with a critical temperature of $10-15$ K suggests the possibility of a new family of nickel-based high-temperature superconductors (HTS). NdNiO${}_2$ is the $n=\infty$ member of a larger series of layered nickelates with chemical formula R${}_{n+1}$Ni${}_n$O${}_{2n+2}$ (R $=$ La, Nd, Pr; $n=2,3,\dots ,\infty$). The $n=3$ member has been experimentally and theoretically shown to be cuprate-like and a promising HTS candidate if electron doping could be achieved. The higher-order $n=4,5,$ and $6$ members of the series fall directly into the cuprate dome area of filling without the need of doping, thus making them promising materials to study, but have not been synthesized yet. Here, we perform first-principles calculations on hypothetical $n=4,5,$ and $6$ structures to study their electronic and magnetic properties and compare them with the known $n=\infty$ and $n=3$ materials. From our calculations, we find that the cuprate-like character of layered nickelates increases from the $n=\infty$ to the $n=3$ members as the charge transfer energy and the self-doping effect due to R-$d$ bands around the Fermi level gradually decrease.

arXiv comment11 pages, 6 figures

References in corpus (51)

• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
• 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
• 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
• Similarities and differences between infinite-layer nickelates and cuprates and implications for superconductivity
• The critical nature of the Ni spin state in doped NdNiO${}_2$
• Robust $d_{x^2-y^2}$-wave superconductivity of infinite-layer nickelates
• 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
• Doping evolution of the Mott-Hubbard landscape in infinite-layer nickelates
• Two superconducting components with different symmetries in Nd1-xSrxNiO2 films
• Aspects of the Synthesis of Thin Film Superconducting Infinite-Layer Nickelates
• Nickelate superconductors $--$ Multiorbital nature and spin freezing
• Absence of superconductivity in bulk Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Many-body Electronic Structure of NdNiO${}_2$ and CaCuO${}_2$
• A substantial hybridization between correlated Ni-d orbital and itinerant electrons in infinite-layer nickelates
• Synthesis and characterization of bulk Nd1-xSrxNiO2 and Nd1-xSrxNiO3
• Role of $4f$ states in infinite-layer NdNiO${}_2$
• Electronic structure of rare-earth infinite-layer ReNiO2 (Re=La, Nd)
• Hund's metal physics: from SrNiO${}_2$ to NdNiO${}_2$
• Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy
• Neutron diffraction study of stripe order in La(2)NiO(4+d) with d=2/15
• Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Two-band model for magnetism and superconductivity in nickelates
• Stacked Charge Stripes in Quasi-Two_Dimensional Trilayer Nickelate La4Ni3O8
• Lifshitz transition and frustration of magnetic moments in infinite-layer NdNiO${}_2$ upon hole-doping
• Multiorbital processes rule the Nd${}_{1-x}$Sr${}_x$NiO${}_2$ normal state
• Type II $t-J$ model in superconducting nickelate Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Bulk magnetic order in a two dimensional Ni1+/Ni2+ (d9/d8) nickelate, isoelectronic with superconducting cuprates
• Effective Hamiltonian for superconducting Ni oxides Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Electronic and Magnetic Structure of Infinite-layer ${\text{NdNiO}}_2$: Trace of Antiferromagnetic Metal
• Epitaxial growth and electronic structure of Ruddlesden-Popper nickelates (${\mathrm{La}}_{n+1}{\mathrm{Ni}}_n{\mathrm{O}}_{3n+1},n=1-5$)
• Strong Superexchange in a $d^{9-\delta }$ Nickelate Revealed by Resonant Inelastic X-Ray Scattering
• Spin stripe order in a square planar trilayer nickelate
• Fluctuation-frustrated flat band instabilities in NdNiO2
• Electronic structure and magnetism in infinite-layer nickelates RNiO${}_2$ (R= La-Lu)
• Quantum Confinement Induced Molecular Mott Insulating State in La${}_4$Ni${}_3$O${}_8$
• Charge ordering in Ni${}^{1+}$/Ni${}^{2+}$ nickelates: La${}_4$Ni${}_3$O${}_8$ and La${}_3$Ni${}_2$O${}_6$
• Electron doped layered nickelates: spanning the phase diagram of the cuprates
• Orbital mixture effect on the Fermi surface-$T_c$ correlation in the cuprate superconductors --- bilayer vs single layer
• Theoretical investigation of superconductivity in trilayer square-planar nickelates
• Short-range magnetic interactions and spin-glass behavior in the quasi-2D nickelate Pr4Ni3O8
• Core-level x-ray photoemission and Raman spectroscopy studies on electronic structures in Mott-Hubbard type nickelate oxide NdNiO${}_2$
• Quasiparticle self-consistent GW study of cuprates: electronic structure, model parameters, and the two-band theory for Tc
• Signatures of Stripe Phases in Hole Doped $L{a}_{2}Ni{O}_4$

Cited by in corpus (20)

• Superconductivity in a quintuple-layer square-planar nickelate
• Correlations turn electronic structure of finite-layer nickelates upside down
• Low Valence Nickelates: Launching the Nickel Age of Superconductivity
• High-pressure crystal growth and investigation of the metal-to-metal transition of Ruddlesden-Popper trilayer nickelates La${}_4$Ni${}_3$O${}_{10}$
• Role of Oxygen States in the Low Valence Nickelate La${}_4$Ni${}_3$O${}_8$
• Electronic structure of Ruddlesden-Popper nickelates: strain to mimic the effects pressure
• Microscopic Theory of Superconducting Phase Diagram in Infinite-Layer Nickelates
• Correlated electronic structure of a quintuple-layer nickelate
• Emergent flat-band physics in $d^{9-\delta }$ multilayer nickelates
• Many-body electronic structure of $d^{9-\delta }$ layered nickelates
• Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La${}_3$Ni${}_2$O${}_7$ polymorph
• Electronic character of charge order in square planar low valence nickelates
• Electronic band structure of a superconducting nickelate probed by the Seebeck coefficient in the disordered limit
• Electron-phonon mediated superconductivity in La${}_6$Ni${}_5$O${}_{12}$ nickel oxides
• Orbital polarization, charge transfer, and fluorescence in reduced valence nickelates
• Conductivity of infinite-layer NdNiO${}_2$ as a probe of spectator bands
• General trends of electronic structures, superconducting pairing, and magnetic correlations in the Ruddlesden-Popper nickelate $m$-layered superconductors La${}_{m+1}$Ni${}_m$O${}_{3m+1}$
• Magnetic excitations in Nd${}_{n+1}$Ni${}_n$O${}_{3n+1}$ Ruddlesden-Popper nickelates observed via resonant inelastic x-ray scattering
• Superconducting phase diagram of multi-layer square-planar nickelates
• Structural stability, electronic structure, and magnetic properties of the single-layer trilayer La3Ni2O7 polymorph