Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session K46: Complex Oxide Interfaces & Heterostructures -- Interfacial two dimensional electron gas
8:00 AM–11:00 AM,
Wednesday, March 6, 2019
BCEC
Room: 212
Sponsoring
Unit:
DMP
Chair: Hanghui Chen, New York University
Abstract: K46.00002 : Engineering BaTiO3 Based Ferroelectric Materials with Reactive Molecular Dynamics Simulations*
8:36 AM–8:48 AM
Presenter:
Dundar Yilmaz
(Pennsylvania State University)
Authors:
Dundar Yilmaz
(Pennsylvania State University)
Dooman Akbarian
(Pennsylvania State University)
Panchapakesan Ganesh
(Center for Nanophase Materials Sciences, Oak Ridge National Laboratory)
Adri C Van Duin
(Pennsylvania State University)
Ferroelectric materials such as barium titanate (BaTiO3) have wide applications in nano scale electronic devices due to their outstanding properties. In this study, we developed a ReaxFF reactive force field for BaTiO3 which can reproduce the ferroelectric/non-ferroelectric phases, ferroelectric and thermal hysteresis loops of the BaTiO3 crystal structure and O-vacancy, Ba-O and Ti-O divacancy formation energies and their migration. This ReaxFF description can be straightforwardly extended to a wide range of material interfaces. The force field predicted that a 4.8 nm sample thickness is required to observe the ferroelectric hysteresis effect. Also, we found that oxygen vacancies (OVs) in the BaTiO3 cluster reduce the polarization and the phase transition temperature. Our BaTiO3 ReaxFF reactive force field showed an outstanding ability of predicting the domain walls in BaTiO3. We investigated effect of the defect (O-vacancy, divacancy) densities as well as the thichkness on the ferroelectric hysteresis loops of the BaTiO3 thin film structures to lead design efforts of novel BaTiO3 based ferroelectric materials.
*
We acknowledge funding from AFRL grant FA9451-16-1-0041. Part of this work was supported by DOE-BES.
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