Bulletin of the American Physical Society
APS March Meeting 2023
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: T38.00014 : Electronic states and magnetism driven quantum phenomena in pristine and Ce substituted Ga2O3*
2:06 PM–2:18 PM
Presenter:
Yogendra Limbu
(University of Iowa)
Authors:
Yogendra Limbu
(University of Iowa)
Michael E Flatté
(University of Iowa)
Durga Paudyal
(Ames National Laboratory)
Here, we present structural, electronic, and magnetic properties of the most stable monocline pristine, and Ce substituted β-Ga2O3 calculated from density functional theory. First, we confirm the structural and chemical formation from cohesive and formation energies of the pristine phase and calculate defect formation of Ce-substituted composition. The calculations confirm a large direct band gap in the pristine phase. Ce atom is energetically favorable to substitute the octahedral Ga site and the Ce defect changes the wide band gap nonmagnetic semiconducting β-Ga2O3 to a weakly magnetic material with the main magnetic contribution coming from Ce-4f states. Further, we study the crucial interplay between local magnetic moments and electronic states to have a foundational understanding to bring these classes of materials for quantum applications.
*Ab initio calculations at U. Iowa were supported by the USDOE, Office of Science, Office of BES under Award Number DE-SC0023393.Work done at the Ames National Laboratory was conducted for the US-DOE under its contract with Iowa State University, Contract No. DE-AC02-07CH11358.
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