Universal Polar Instability in Highly Orthorhombic Perovskites

Scott, Cameron; Bristowe, Nicholas

Abstract

The design of novel multiferroic ABO3 perovskites is complicated by the presence of necessary magnetic cations and ubiquitous antiferrodistortive modes, both of which suppress polar distortions. Using first-principles simulations, we observe that the existence of quadlinear and trilinear invariants in the free energy, coupling tilts, and antipolar motions of A and B sites to the polar mode drives an avalanche-like transition to a non-centrosymmetric Pna21 symmetry in a wide range of magnetic perovskites with small tolerance factors, overcoming the above restrictions. We find that the Pna21 phase is especially favored with tensile epitaxial strain, leading to an unexpected but technologically useful out-of-plane polarization. We use this mechanism to predict various novel multiferroics, displaying interesting magnetoelectric properties with small polarization switching barriers.

Citation

Scott, C., & Bristowe, N. (2024). Universal Polar Instability in Highly Orthorhombic Perovskites. Journal of the American Chemical Society, 146(43), 29735-29741. https://doi.org/10.1021/jacs.4c11163

• Journal Article Type: Article
• Acceptance Date: Oct 7, 2024
• Online Publication Date: Oct 16, 2024
• Publication Date: Oct 30, 2024
• Deposit Date: Oct 8, 2024
• Publicly Available Date: Oct 25, 2024
• Journal: Journal of the American Chemical Society
• Print ISSN: 0002-7863
• Electronic ISSN: 1520-5126
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 146
• Issue: 43
• Pages: 29735-29741
• DOI: https://doi.org/10.1021/jacs.4c11163
• Public URL: https://durham-repository.worktribe.com/output/2949947