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We investigate the electronic structure of nickelate superconductor NdNiO2 upon hole doping, by means of density-functional theory and dynamical mean-field theory. We demonstrate the strong intrinsic hybridization between strongly correlated states formed by Ni-3dx2-y2 orbital and itinerant electrons due to Nd-5d and Ni-3dz2 orbitals, producing a valence-fluctuating correlated metal as the normal state of hole-doped NdNiO2. The Hunds rule appears to play a dominating role on multi-orbital physics in the lightly doped compound, while its effect is gradually reduced by increasing the doping level. Crucially, the hole-doping leads to intricate effects on Ni-3d orbitals, such as a non-monotonic change of electron occupation in lightly doped level, and a flipping orbital configuration in the overdoped regime. Additionaly, we also map out the topology of Fermi surface at different doping levels. These findings render a preferred window to peek into electron pairing and superconductivity.
The recent discovery of Sr-doped infinite-layer nickelate $textrm{NdNiO}_2$ [D. Li et al. Nature 572, 624 (2019)] offers an exciting platform for investigating unconventional superconductivity in nickelatebased compounds. In this work, we present a f
Using first-principles calculations, we analyze the evolution of the electronic structure and magnetic properties of infinite-layer nickelates RNiO$_2$ (R= rare-earth) as R changes across the lanthanide series from La to Lu. By correlating these chan
We present a theoretical study of the effect of electron-electron interactions and Sr doping on the electronic structure of infinite-layer (Nd,Sr)NiO$_2$ using the density functional+dynamical mean-field theory approach. In particular, we explore the
The search for oxide materials with physical properties similar to the cuprate high Tc superconductors, but based on alternative transition metals such as nickel, has grown and evolved over time. The recent discovery of superconductivity in doped inf
Motivated by the recent discovery of superconductivity in the infinite-layer (Sr,Nd)NiO$_2$ films with Sr content $x simeq0.2$ [Li et al., Nature (London) textbf{572}, 624 (2019)], we examine the effects of electron correlations and Sr-doping on the