Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session T38: Quantum Dots, Lanthanide Dopants, Molecules and Magnetism
11:30 AM–2:18 PM,
Thursday, March 9, 2023
Room: Room 230
Sponsoring
Unit:
DMP
Chair: Florian Dirnberger, Technical University of Dresden
Abstract: T38.00003 : Ab initio Crystal Field Splittings for Lanthanide Dopants in Oxide Materials for Quantum Information*
11:54 AM–12:06 PM
Presenter:
Yueguang Shi
(University of Iowa)
Authors:
Yueguang Shi
(University of Iowa)
Michael E Flatté
(University of Iowa)
Here, we deploy an ab initio extraction of crystal field parameters explored by Dadi Dai et al. [2] With ab initio,we extracted crystal field parameters in Er defects in hosts like Y2O3, and in combining the extracted crystalfield parameters with the effective operator Hamiltonian approach we were able to compare the theoretical crystal field energy correction with experimental values directly and obtained a relatively good match. In further studies we’re exploring a more systematic prediction of crystal field levels, including comparing pseudopotential and all electron codes, to pave the path for a wide search of lanthanide doped spin-photon systems.
[1] C. M . Dodson, R. Zia, Phys. Rev. B 86, 125102 (2012).
[2] D. Dai, L Li, J. Ren, et al., J. Chem. Phys. 108, 3479 (1998).
*We acknowledge funding from NSF DMR-1921877.
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