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Motivated by recent reports of superconductivity in Sr-doped NdNiO$_2$ filmson SrTiO$_3$(001) [Nature (London) 572, 624 (2019)], we explore the role of thepolar interface on the structural and electronic properties ofNdNiO$_n$/SrTiO$_3$(001) ($n=2,3$) by performing first-principles calculationsincluding a Coulomb repulsion term. For infinite-layer nickelate films ($n=2$),electronic reconstruction drives the surprising emergence of a two-dimensionalelectron gas (2DEG) at the interface involving a strong occupation of the Ti$3d$ states. This effect is more pronounced than in LaAlO$_3$/SrTiO$_3$(001)and accompanied by a substantial reconstruction of the Fermi surface: adepletion of the self-doping Nd $5d$ states and an enhanced Ni $e_g$ orbitalpolarization reaching up to $35\%$ at the surface, reflecting a single hole inthe $3d_{x^2-y^2}$ states, i.e., cuprate-like behavior. In contrast, no 2DEGforms for perovskite films ($n=3$) or if a single perovskite layer persists atthe interface. We show that the topotactic reaction from the perovskite to theinfinite-layer phase is confined to the nickelate film, whereas the SrTiO$_3$substrate remains intact.

Fundamental difference in the electronic reconstruction of infinite-layer vs. perovskite neodymium nickelate films on SrTiO$_3$(001)