Effects of Sr-doping on the electronic and spin-state properties of infinite-layer nickelates

Abstract: The recent discovery of high-T${c}$ superconductivity (HTS) in Sr-doped NdNiO$_2$ has sparked a renewed interest in investigating nickelates as cuprate counterparts. Parent cuprates [Cu$^{2+}$: d$^9$] are antiferromagnetic charge-transfer insulators with the involvement of a single d${x^2-y^2}$ band around the Fermi level and strong $p-d$ hybridization. In contrast, isoelectronic NdNiO$2$ [Ni$^+$: d$^9$] is metallic with a d${x^2-y^2}$ band self-doped by Nd-d states. Using first-principles calculations, we study the effect of Sr-doping in the electronic and magnetic properties of infinite-layer nickelates as well as the nature of the holes. We find that hole doping tends to make the material more cuprate-like as it minimizes the self-doping effect, it enhances the $p-d$ hybridization, and it produces low-spin (S=0, non-magnetic) Ni$^{2+}$ dopants in analogy with the S=0 Zhang-Rice singlets that appear in cuprates.