Journal article
Singly occupied 4 f antiferromagnetic insulators: CePO 4 and CeVO 4
Physical review. B, Vol.112(15), 155112
10/2025
DOI: 10.1103/21wz-rcpn
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 4 f states with 4 f - 4 f transition characteristics. Interestingly, in CePO4 , O 2p and P 3p states hybridize negligibly with Ce 4 f states, while in CeVO 4 , V 3d and O 2p states hybridize and appear as extended states in between the occupied and unoccupied Ce 4 f 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 CeVO 4 that ultimately lead to different 4 f 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.
Details
- Title: Subtitle
- Singly occupied 4 f antiferromagnetic insulators: CePO 4 and CeVO 4
- Creators
- Hari Paudyal - University of IowaYogendra Limbu - University of IowaMichael E. Flatté - University of IowaDurga Paudyal - University of Iowa
- Resource Type
- Journal article
- Publication Details
- Physical review. B, Vol.112(15), 155112
- DOI
- 10.1103/21wz-rcpn
- ISSN
- 2469-9950
- eISSN
- 2469-9969
- Publisher
- AMER PHYSICAL SOC
- Grant note
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences: DE-SC0023393 Center for Energy Efficient Magnonics, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences: DE-AC02-76SF00515 U.S. Department of Energy (DOE): DE-SC0023393
This work is primarily supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award No. DE-SC0023393. The spin phonon coupling part of the work is supported as part of the Center for Energy Efficient Magnonics, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-AC02-76SF00515. We acknowledge use of the computational facilities on the Frontera supercomputer at the Texas Advanced Computing Center via the pathway allocation, Al-location No. DMR23051, and the Argon high-performance computing system at the University of Iowa.
- Language
- English
- Date published
- 10/2025
- Academic Unit
- Electrical and Computer Engineering; Physics and Astronomy
- Record Identifier
- 9985014896502771
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