Work

Universal Polar Instability in Highly Orthorhombic Perovskites

Year: 2024

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide The design of novel multiferroic ABO 3 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 Pna 2 1 symmetry in a wide range of magnetic perovskites with small tolerance factors, overcoming the above restrictions. We find that the Pna 2 1 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.

Source: Journal of the American Chemical Society

DOI: 10.1021/jacs.4c11163

Authors: Cameron A. M. Scott, Nicholas C. Bristowe

Institution: Durham University

Language: English

Topic: Multiferroics and related materials

Subfield: Electronic, Optical and Magnetic Materials

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funder: Leverhulme Trust