In hole-doped infinite-layer nickelates, DFT+DMFT calculations show doped holes split almost equally between Ni-3d_x2-y2 and interstitial-s orbitals, and the interstitial-s orbital acts as a self-doping charge donor that keeps nickel near half-filling.
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Hole distribution and self-doping enhanced electronic correlation in hole-doped infinite-layer nickelates
In hole-doped infinite-layer nickelates, DFT+DMFT calculations show doped holes split almost equally between Ni-3d_x2-y2 and interstitial-s orbitals, and the interstitial-s orbital acts as a self-doping charge donor that keeps nickel near half-filling.