Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2 WO6 from first principles

Katherine Inzani; Nabaraj Pokhrel; Nima Leclerc; Zachary Clemens; Sriram P. Ramkumar; Sinéad M. Griffin; Elizabeth A. Nowadnick

doi:10.1103/PhysRevB.105.054434

Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2 WO6 from first principles

Katherine Inzani
, Nabaraj Pokhrel
, Nima Leclerc
, Zachary Clemens
, Sriram P. Ramkumar
, Sinéad M. Griffin
, Elizabeth A. Nowadnick

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

Atomic-scale control of spins by electric fields is highly desirable for future technological applications. Magnetically doped Aurivillius-phase oxides present one route to achieve this, with magnetic ions substituted into the ferroelectric structure at dilute concentrations, resulting in spin-charge coupling. However, there has been minimal exploration of the ferroelectric switching pathways in this materials class, limiting predictions of the influence of an electric field on magnetic spins in the structure. Here, we determine the ferroelectric switching pathways of the end member of the Aurivillius phase family, Bi2WO6, using a combination of group theoretic analysis and density functional theory calculations. We find that in the ground state P21ab phase, a two-step switching pathway via C2 and Cm intermediate phases provides the lowest energy barrier. Considering iron substitutions on the W site in Bi2WO6, we determine the spin easy axis. By tracking the change in spin directionality during ferroelectric switching, we find that a 90∘ switch in the polarization direction leads to a 112° reorientation of the spin easy axis. The low-symmetry crystal-field environment of Bi2WO6 and magnetoelastic coupling on the magnetic dopant provide a route to spin control via an applied electric field.

Original language	English
Article number	054434
Journal	Physical Review B
Volume	105
Issue number	5
DOIs	https://doi.org/10.1103/PhysRevB.105.054434
State	Published - Feb 1 2022
Externally published	Yes

Funding

This paper was supported by the Microelectronics Co-Design Research Program, under the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 (K.I., N.L., and S.M.G.). N.P., Z.C., S.P.R., and E.A.N. acknowledge support from University of California, Merced. Computational resources were provided by the National Energy Research Scientific Computing Center and the Molecular Foundry, DOE Office of Science User Facilities supported by the Office of Science, U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The work performed at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under the same contract. We also acknowledge the use of computational resources supported by the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, and the Scientific Data and Computing Center, a component of the Computational Science Initiative, at Brookhaven National Laboratory under Contract No. DE-SC0012704. In addition, this work used the Extreme Science and Engineering Discovery Environment (XSEDE) Expanse cluster at the San Diego Supercomputing Center through allocation TG-PHY200085.

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10.1103/PhysRevB.105.054434

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title = "Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2 WO6 from first principles",

abstract = "Atomic-scale control of spins by electric fields is highly desirable for future technological applications. Magnetically doped Aurivillius-phase oxides present one route to achieve this, with magnetic ions substituted into the ferroelectric structure at dilute concentrations, resulting in spin-charge coupling. However, there has been minimal exploration of the ferroelectric switching pathways in this materials class, limiting predictions of the influence of an electric field on magnetic spins in the structure. Here, we determine the ferroelectric switching pathways of the end member of the Aurivillius phase family, Bi2WO6, using a combination of group theoretic analysis and density functional theory calculations. We find that in the ground state P21ab phase, a two-step switching pathway via C2 and Cm intermediate phases provides the lowest energy barrier. Considering iron substitutions on the W site in Bi2WO6, we determine the spin easy axis. By tracking the change in spin directionality during ferroelectric switching, we find that a 90∘ switch in the polarization direction leads to a 112° reorientation of the spin easy axis. The low-symmetry crystal-field environment of Bi2WO6 and magnetoelastic coupling on the magnetic dopant provide a route to spin control via an applied electric field.",

author = "Katherine Inzani and Nabaraj Pokhrel and Nima Leclerc and Zachary Clemens and Ramkumar, \{Sriram P.\} and Griffin, \{Sin{\'e}ad M.\} and Nowadnick, \{Elizabeth A.\}",

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doi = "10.1103/PhysRevB.105.054434",

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AU - Pokhrel, Nabaraj

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AU - Clemens, Zachary

AU - Ramkumar, Sriram P.

AU - Griffin, Sinéad M.

AU - Nowadnick, Elizabeth A.

PY - 2022/2/1

Y1 - 2022/2/1

N2 - Atomic-scale control of spins by electric fields is highly desirable for future technological applications. Magnetically doped Aurivillius-phase oxides present one route to achieve this, with magnetic ions substituted into the ferroelectric structure at dilute concentrations, resulting in spin-charge coupling. However, there has been minimal exploration of the ferroelectric switching pathways in this materials class, limiting predictions of the influence of an electric field on magnetic spins in the structure. Here, we determine the ferroelectric switching pathways of the end member of the Aurivillius phase family, Bi2WO6, using a combination of group theoretic analysis and density functional theory calculations. We find that in the ground state P21ab phase, a two-step switching pathway via C2 and Cm intermediate phases provides the lowest energy barrier. Considering iron substitutions on the W site in Bi2WO6, we determine the spin easy axis. By tracking the change in spin directionality during ferroelectric switching, we find that a 90∘ switch in the polarization direction leads to a 112° reorientation of the spin easy axis. The low-symmetry crystal-field environment of Bi2WO6 and magnetoelastic coupling on the magnetic dopant provide a route to spin control via an applied electric field.

AB - Atomic-scale control of spins by electric fields is highly desirable for future technological applications. Magnetically doped Aurivillius-phase oxides present one route to achieve this, with magnetic ions substituted into the ferroelectric structure at dilute concentrations, resulting in spin-charge coupling. However, there has been minimal exploration of the ferroelectric switching pathways in this materials class, limiting predictions of the influence of an electric field on magnetic spins in the structure. Here, we determine the ferroelectric switching pathways of the end member of the Aurivillius phase family, Bi2WO6, using a combination of group theoretic analysis and density functional theory calculations. We find that in the ground state P21ab phase, a two-step switching pathway via C2 and Cm intermediate phases provides the lowest energy barrier. Considering iron substitutions on the W site in Bi2WO6, we determine the spin easy axis. By tracking the change in spin directionality during ferroelectric switching, we find that a 90∘ switch in the polarization direction leads to a 112° reorientation of the spin easy axis. The low-symmetry crystal-field environment of Bi2WO6 and magnetoelastic coupling on the magnetic dopant provide a route to spin control via an applied electric field.

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Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2 WO6 from first principles

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