Unusual Hole-doping-dependent Electronic Instability and Electron-Phonon Coupling in Infinite-layer Nickelates

Abstract: The interplay between superconductivity and charge density waves (CDWs) under hole doping in cuprates is one of the central phenomena in condensed matter physics. Recently, CDWs are also observed in CaCuO$_2$-analogous nickelates RNiO$_2$ (R = La, Nd) but exhibit fundamentally different hole-doping-dependent behaviors compared to that in cuprates, raising a challenging question on its origin. In this article, we propose that electronic instability (EI) and moment-dependent electron-phonon coupling (MEPC), mainly contributed by Ni 3dx2-y2 and R 5dz2, respectively, may be the possible reasons for CDW formation in RNiO$_2$. Without hole doping, a strong Fermi surface nesting (FSN) induced by the unique feature of van Hove singularity (VHS) across Fermi level exists in RNiO$_2$ but not in CaCuO$_2$, and the unusual temperature-insensitive feature of EI and MEPC could result in rather high temperature CDWs in RNiO$_2$. Under hole doping, the reduced FSN of Ni 3dx2-y2 by the shift of VHS and decreased occupation of R 5dz2 largely weaken EI and MEPC in RNiO$_2$, respectively, suppressing the CDW formation. Our theory not only offers possible explanations to some puzzling experimental observations, but also establishes a unified understanding on the hole-doping-dependent EI and MEPC in nickelates and cuprates.