Singly occupied 4f antiferromagnetic insulators: CePO4 and CeVO4

Hari Paudyal; Yogendra Limbu; Michael E Flatté; Durga Paudyal

doi:10.48550/arxiv.2503.12186

Back

Singly occupied 4f antiferromagnetic insulators: CePO4 and CeVO4

Preprint

Open access

Singly occupied 4f antiferromagnetic insulators: CePO4 and CeVO4

Hari Paudyal, Yogendra Limbu, Michael E Flatté and Durga Paudyal

ArXiV.org

Cornell University

03/15/2025

DOI: 10.48550/arxiv.2503.12186

Files and links (1)

url

https://doi.org/10.48550/arxiv.2503.12186View

Preprint (Author's original)This preprint has not been evaluated by subject experts through peer review. Preprints may undergo extensive changes and/or become peer-reviewed journal articles. Open Access

Abstract

Rare-earth containing wide band gap oxides, which provide spin-photon interface and narrow linewidth optical emission, are getting significant attention as the most promising candidate materials in advancing quantum transduction and memories. Here, from ab initio calculations, we identify antiferromagnetic ground states in structurally preferred monoclinic CePO4 and tetragonal CeVO4 exhibiting localized occupied and unoccupied Ce 4f states with 4f−4f transition characteristics. Interestingly, in CePO4, O 2p and P 3p states hybridize negligibly with Ce 4f states, while in CeVO4, V 3d and O 2p states hybridize and appear as extended states in between the occupied and unoccupied Ce 4f states. Here, phonon calculations and analysis identify and differentiate Raman active phonon modes along with the spin phonon coupling of Ce in both CePO4 and CeVO4 that ultimately lead to different 4f ground state crystal field multiplets, which are critical to accurately describe electronic transitions for foundational quantum transduction and memories. Further, the identified C1 site symmetry of Ce, lacking inversion symmetry in CePO4, is relevant for quantum memories and D2d site symmetry of Ce exhibiting inversion symmetry in CeVO4 is relevant for quantum transduction.

Physics - Strongly Correlated Electrons

Details

Title: Subtitle: Singly occupied 4f antiferromagnetic insulators: CePO4 and CeVO4
Creators: Hari Paudyal - University of Iowa
Yogendra Limbu - University of Iowa
Michael E Flatté - University of Iowa
Durga Paudyal - University of Iowa
Resource Type: Preprint
Publication Details: ArXiV.org
DOI: 10.48550/arxiv.2503.12186
ISSN: 2331-8422
Publisher: Cornell University; Ithaca, New York
Language: English
Date posted: 03/15/2025
Academic Unit: Electrical and Computer Engineering; Physics and Astronomy
Record Identifier: 9984802011202771

Metrics

15 Record Views