Proposal to improve Ni-based superconductors via enhanced charge transfer

Abstract

Recently discovered superconductivity in hole-doped nickelate Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ has attracted intensive attention in the field. An immediate question is how to improve its superconducting properties. Guided by the key characteristics of electronic structures of the cuprates and the nickelates, we propose that nickel chalcogenides with a similar lattice structure should be a promising family of materials. Using NdNiS$_2$ as an example, through first-principle structural optimization and phonon calculation, we find this particular crystal structure a stable one. We justify our proposal by comparing with CaCuO$_2$ and NdNiO$_2$ with regard to strength of the charge-transfer characteristics and the trend in their low-energy many-body effective Hamiltonians of doped hole carriers. This analysis indicates that nickel chalcogenides host low-energy physics closer to that of the cuprates, with stronger magnetic interaction than the nickelates, and thus they deserve further experimental exploration. Our proposal also opens up the possibility of a wide range of parameter tuning through ligand substitution among chalcogenides, to further improve superconducting properties.