Spin density wave, charge density wave, and bond disproportionation wave instabilities in hole-doped infinite-layer RNiO2

Abstract

Using ab initio band structure methods and DFT+dynamical mean-field theory approach we explore the possible formation of spin and charge stripes in the Ni-O plane of hole-doped infinite-layer nickelates, RNiO2. Our results reveal a remarkable instability of the C-type (110) spin state with undistorted lattice towards the formation of the spin density, charge and bond disproportionation stripe phases accompanied by in-plane"breathinglike"distortions of the crystal structure. Our work gives a comprehensive picture of competing charge and spin stripe states, with possible frustration of different stripe patterns upon doping. It suggests that the spin and charge stripe state likely arises from strong magnetic correlations (with concomitant lattice distortions), which play a key role for understanding the anomalous properties of hole-doped layered nickelates. © 2022 American Physical Society.