Universal Polar Instability In Highly Orthorhombic Perovskites
Fuente:
arXiv
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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866913381531779072 |
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| author | Scott, Cameron A. M. Bristowe, Nicholas C. |
| author_facet | Scott, Cameron A. M. Bristowe, Nicholas C. |
| contents | 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 the A and B sites to the polar mode, drives an avalanche-like transition to a non-centrosymmetric $Pna2_1$ symmetry in a wide range of magnetic perovskites with small tolerance factors - overcoming the above restrictions. We find that the $Pna2_1$ phase is especially favoured 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_05001 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Universal Polar Instability In Highly Orthorhombic Perovskites Scott, Cameron A. M. Bristowe, Nicholas C. Materials Science 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 the A and B sites to the polar mode, drives an avalanche-like transition to a non-centrosymmetric $Pna2_1$ symmetry in a wide range of magnetic perovskites with small tolerance factors - overcoming the above restrictions. We find that the $Pna2_1$ phase is especially favoured 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. |
| title | Universal Polar Instability In Highly Orthorhombic Perovskites |
| topic | Materials Science |
| url | https://arxiv.org/abs/2406.05001 |