Spin-density, charge- and bond-disproportionation wave instability in hole-doped infinite-layer $R$NiO$_2$

TL;DR

This study uses advanced computational methods to investigate the emergence of spin, charge, and bond-disproportionation stripe phases in hole-doped infinite-layer nickelates, revealing their connection to magnetic correlations and structural distortions.

Contribution

It provides a detailed theoretical analysis of stripe instabilities and competing phases in $R$NiO$_2$, highlighting the role of magnetic correlations and lattice distortions in these materials.

Findings

Identification of a $C$-type $(110)$ spin state instability

Prediction of spin-density, charge-, and bond-disproportionation stripe phases

Evidence of in-plane breathing distortions linked to stripe formation

Abstract

Using \emph{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, $R$NiO$_2$. 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``breathing''-like 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.