An Electronic Origin of Charge Order In Infinite-Layer Nickelates

Authors

Language

English

Publication Date

9-6-2023

Journal

Nature Communications

DOI

10.1038/s41467-023-41236-3

PMID

37673936

PMCID

PMC10482875

PubMedCentral® Posted Date

March 2024

PubMedCentral® Full Text Version

Post-print

Abstract

A charge order (CO) with a wavevector [Formula: see text] is observed in infinite-layer nickelates. Here we use first-principles calculations to demonstrate a charge-transfer-driven CO mechanism in infinite-layer nickelates, which leads to a characteristic Ni1+-Ni2+-Ni1+ stripe state. For every three Ni atoms, due to the presence of near-Fermi-level conduction bands, Hubbard interaction on Ni-d orbitals transfers electrons on one Ni atom to conduction bands and leaves electrons on the other two Ni atoms to become more localized. We further derive a low-energy effective model to elucidate that the CO state arises from a delicate competition between Hubbard interaction on Ni-d orbitals and charge transfer energy between Ni-d orbitals and conduction bands. With physically reasonable parameters, [Formula: see text] CO state is more stable than uniform paramagnetic state and usual checkerboard antiferromagnetic state. Our work highlights the multi-band nature of infinite-layer nickelates, which leads to some distinctive correlated properties that are not found in cuprates.

Keywords

Electronic properties and materials

Published Open-Access

yes

Recommended Citation

, "An Electronic Origin of Charge Order In Infinite-Layer Nickelates" (2023). Faculty, Staff and Student Publications. 361.
https://digitalcommons.library.tmc.edu/uthshis_docs/361