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.

11 pages, 6 figures

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Cited by in corpus (16)

• Correlations turn electronic structure of finite-layer nickelates upside down
• High-pressure crystal growth and investigation of the metal-to-metal transition of Ruddlesden-Popper trilayer nickelates La${}_4$Ni${}_3$O${}_{10}$
• Electronic structure of Ruddlesden-Popper nickelates: strain to mimic the effects pressure
• Microscopic Theory of Superconducting Phase Diagram in Infinite-Layer Nickelates
• 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