Ferroelectric switching pathways and domain structure of SrBi2⁢(Ta,Nb)2⁢O9 from first principles

Pokhrel, Nabaraj; Nowadnick, Elizabeth A.

doi:10.1103/physrevb.107.054108

Ferroelectric switching pathways and domain structure of SrBi₂⁢(Ta,Nb)₂⁢O₉ from first principles

Journal Article · Wed Feb 22 23:00:00 EST 2023 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.107.054108· OSTI ID:2425417

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Univ. of California, Merced, CA (United States)

Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric field-based manipulation of material properties, and it also stabilizes complex domain patterns and domain-wall vortices. Among layered perovskites with such coupled orders, the Aurivillius-phase oxides SrBi₂⁢B₂⁢O₉ (B = Ta,Nb) are well-known for their excellent room-temperature ferroelectric performance. This work combines group theoretic analysis with density functional theory calculations to examine the ferroelectric switching processes of SrBi2⁢B2⁢O9. Low-energy two-step ferroelectric switching paths are identified, with polarization reversal facilitated by structural order-parameter rotations. Analysis of the domain structure reveals how the relative energetics of the coupled order parameters translates into a network of several distinct domain-wall types linked by domain-wall vortex structures. Comparisons are made between the ferroelectric switching and domain structure of SrBi₂⁢B₂⁢O₉ and those of the layered n = 2 Ruddlesden-Popper hybrid improper ferroelectrics. The results provide insight into how ferroelectric properties may be optimized by engineering the complex crystal structures of Aurivillius-phase oxides.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)

Sponsoring Organization:: USDOE Office of Science (SC); US Office of Naval Research (ONR)

Grant/Contract Number:: SC0012704

OSTI ID:: 2425417

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 5 Vol. 107; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Ferroelectric switching pathways and domain structure of SrBi2⁢(Ta,Nb)2⁢O9 from first principles

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Ferroelectric switching pathways and domain structure of SrBi₂⁢(Ta,Nb)₂⁢O₉ from first principles