Character of Doped Holes in Nd${}_{1-x}$Sr${}_x$NiO${}_2$

Abstract

We investigate charge distribution in the recently discovered high-$T_c$ superconductors, layered nickelates. With increasing value of charge-transfer energy we observe the expected crossover from the cuprate to the local triplet regime upon hole doping. We find that the $d-p$ Coulomb interaction $U_{dp}$ plays a role and makes Zhang-Rice singlets less favorable, while the amplitude of local triplets is enhanced. By investigating the effective two-band model with orbitals of $x^2-y^2$ and $s$ symmetries we show that antiferromagnetic interactions dominate for electron doping. The screened interactions for the $s$ band suggest the importance of rare-earth atoms in superconducting nickelates.

8 pages, 5 figures, submitted

References in corpus (14)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Quantum ESPRESSO toward the exascale
• Self-doped Mott insulator for parent compounds of nickelate superconductors
• Intrinsic phase separation in superconducting K0.8Fe1.6Se2 (Tc= 31.8 K) single crystals
• Two-band model for magnetism and superconductivity in nickelates
• Orbital Selective Superconductivity in a Two-band Model of Infinite-Layer Nickelates
• Orbital and Spin Character of Doped Carriers in Infinite-Layer Nickelates
• $f$-electron and magnetic ordering effects in nickelates LaNiO${}_2$ and NdNiO${}_2$: remarkable role of the cuprate-like $3d_{x^2-y^2}$ band
• Phase diagram and single-particle spectrum of CuO${}_2$ layers within a variational cluster approach to the 3-band Hubbard model
• Doping-dependent character and possible magnetic ordering of NdNiO${}_2$
• Magnetic exchange coupling in cuprate-analog $d^9$ nickelates
• Interplay between Zhang-Rice singlets and high-spin states in a model for doped NiO${}_2$ planes
• Multiple electronic components and Lifshitz transitions by oxygen wires formation in layered cuprates and nickelates