Faculty, Staff and Student Publications
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
Chen, Hanghui; Yang, Yi-Feng; Zhang, Guang-Ming; et al., "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