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 Q59: First-Principles Simulations of Excited-State Phenomena: Applications
3:00 PM–6:00 PM,
Wednesday, March 8, 2023
Room: Room 301
Sponsoring
Unit:
DCOMP
Chair: Volodymyr Turkowski, University of Central Florida; Carsten Ullrich, University of Missouri
Abstract: Q59.00010 : Effect of Polaron Formation on Carrier Transport Properties of Transition Metal Oxides*
5:12 PM–5:24 PM
Presenter:
Andrew Grieder
(University of California Santa Cruz)
Authors:
Andrew Grieder
(University of California Santa Cruz)
Mingpeng Chen
(University of California Santa Cruz)
Tyler J Smart
(University of California, Santa Cruz)
Kiley Mayford
(University of Califronia Santa Cruz)
Samuel Mcnair
(University of Califronia Santa Cruz)
Anica Pinongcos
(University of Califronia Santa Cruz)
Sam Eisenberg
(University of Califronia Santa Cruz)
Frank G Bridges
(University of California, Santa Cruz)
Yat Li
(University of Califronia Santa Cruz)
Yuan Ping
(University of California, Santa Cruz)
In particular, we demonstrate the critical role of synthesis temperature and oxygen partial pressure on determining dominant defects, dopant solubility, and polaron concentrations through our calculations. Raising synthesis temperature or lower oxygen partial pressure is shown to be promising pathway for overcoming doping bottleneck. Furthermore, we reveal the trend of dopant effect on polaron mobility in Fe2O3 could be explained by Fe sublattice disorder described by Fe-Fe pair distribution function, where stronger disorder increases the effective hopping barrier and lowers the polaron mobility. We confirm
the local structure from our calculation by remarkable agreement with experimental EXAFS measurements. Through both polaron mobility and concentration calculations from first principles, we provide important mechanistic insight into the effect of dopants on electrical transport in polaronic oxides.
*This work is supported by National Science Foundation under grant # DMR-2003563
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2024 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700