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 M41: Theoretical and Computational Modeling of Ferroelectrics and Multiferroics
8:00 AM–11:00 AM,
Wednesday, March 8, 2023
Room: Room 319
Sponsoring
Unit:
DMP
Chair: Yang Zhang, University of Tennessee
Abstract: M41.00009 : Manipulation of spin orientation in iron-doped ferroelectric oxides from first principles
10:00 AM–10:12 AM
Presenter:
Elizabeth A Nowadnick
(University of California, Merced)
Authors:
Elizabeth A Nowadnick
(University of California, Merced)
Katherine Inzani
(Lawrence Berkeley National Laboratory)
Nabaraj Pokhrel
(University of California, Merced)
Nima Leclerc
(University of Pennsylvania)
Sriram Ramkumar
(Micron Technology)
Zachary Clemens
(University of California, Merced)
Sinead M Griffin
(Lawrence Berkeley National Lab)
Atomic-scale control of isolated spins by electric fields is highly desirable for future technological applications. Ferroelectric oxides containing dilute concentrations of magnetic dopants provide a possible platform for achieving this functionality. Within a ferroelectric, electric field-based polarization switching changes the local crystallographic environment of a magnetic dopant atom, which via a magnetoelastic interaction impacts its spin directionality. In this work, we explore this concept using the example of Aurivillius-phase oxide Bi2WO6 with a tungsten-site Fe3+ dopant. By combining group theoretic analysis with density functional theory calculations, we show that ferroelectric switching in Bi2WO6 proceeds via a two-step pathway. Magnetocrystalline anisotropy energy calculations reveal that the Fe3+ dopant spin substituted into the low-symmetry Bi2WO6 crystal structure aligns along an easy axis. By tracking changes to the spin directionality during ferroelectric switching, we show that a 90? switch in the polarization direction leads to a 112? reorientation of the spin-easy axis. We comment on the generalization of our findings to other families of ferroelectric oxides and magnetic dopant species.
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