Completely polarized eg orbitals realized in d7−Ni3+ based heterointerface

Abstract

Using parameter-free density functional approximation and maximally localized Wannier functions analysis, we demonstrate how the ${\mathrm{Ni}}^{3+}$-based heterointerface can present a complete orbital polarization of the Ni-${e}_{g}$ orbitals without introducing additional electronic correlation, which is very inspiring for superconductivity research in two-dimensional confined nickelate layers. The polarized internal electric field from the insulating $\mathrm{Dy}\mathrm{Sc}{\mathrm{O}}_{3}$ layer, spontaneous oxygen octahedral distortion, and in-plane tensile strain can fine-tune means for the generation of single occupied Ni-${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ band structures and cuperate-like Fermi surfaces. Furthermore, by including electronic correlation through on-site Hubbard $U$, we also find a stronger antiferromagnetic correlation than that in the recent synthetic infinite-layer $\mathrm{Nd}\mathrm{Ni}{\mathrm{O}}_{2}$ with hole-doped ${\mathrm{Ni}}^{1+}$ superconductivity. The low-energy electronic and spin excitations in the nickelate layer resemble those of high-temperature cuprate superconductors. Our study sheds light on promising directions for the preparation of nickelate superconductors.