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

References in corpus (15)

• A superconducting praseodymium nickelate with infinite layer structure
• Self-doped Mott insulator for parent compounds of nickelate superconductors
• Late transition-metal oxides with infinite-layer structure: Nickelates versus cuprates
• Anisotropy and Magnetism in the LSDA+U Method
• Nickelate superconductors $--$ Multiorbital nature and spin freezing
• 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)
• Two-band model for magnetism and superconductivity in nickelates
• Multiorbital processes rule the Nd${}_{1-x}$Sr${}_x$NiO${}_2$ normal state
• Bulk magnetic order in a two dimensional Ni1+/Ni2+ (d9/d8) nickelate, isoelectronic with superconducting cuprates
• Epitaxial growth and electronic structure of Ruddlesden-Popper nickelates (${\mathrm{La}}_{n+1}{\mathrm{Ni}}_n{\mathrm{O}}_{3n+1},n=1-5$)
• Spin stripe order in a square planar trilayer nickelate
• Fluctuation-frustrated flat band instabilities in NdNiO2
• Short-range magnetic interactions and spin-glass behavior in the quasi-2D nickelate Pr4Ni3O8

Cited by in corpus (4)

• Emergent flat-band physics in $d^{9-\delta }$ multilayer nickelates
• Electronic character of charge order in square planar low valence nickelates
• Orbital polarization, charge transfer, and fluorescence in reduced valence nickelates
• Conductivity of infinite-layer NdNiO${}_2$ as a probe of spectator bands