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 B41: Defects in Gallium Oxide
11:30 AM–2:18 PM,
Monday, March 6, 2023
Room: Room 319
Sponsoring
Unit:
DMP
Chair: Jorge Munoz, University of Texas at El Paso
Abstract: B41.00004 : Transition metals as shallow donors in Ga2O3*
12:30 PM–12:42 PM
Presenter:
Siavash Karbasizadeh
(University of California, Santa Barbara)
Authors:
Siavash Karbasizadeh
(University of California, Santa Barbara)
Sai Mu
(University of South Carolina)
Chris G Van de Walle
(University of California, Santa Barbara)
Ga2O3 using first-principles calculations within the framework of density-functional theory (DFT). A
combination of semilocal and hybrid functionals is used to predict the binding energies and hyperfine
parameters. The generalized gradient approximation (GGA) allows performing calculations for
supercells of up to 2500 atoms, enabling extrapolation to the dilute limit. The shortcoming of GGA in
correctly describing carrier localization is then overcome by the use of the hybrid functional. Results
for Hf, Nb and W will be presented and discussed in light of the application of these transition-metal
elements as shallow donors in Ga2O3 and their identification in experiment. The methodology applied
here can be used in calculations for shallow donors in other systems.
*This work was supported by AFOSR and DOE.
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