Stabilization of Ferroelectric Hafnia and Zirconia through Y2O3 doping
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arXiv
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| Format: | Preprint |
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2025
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| author | Yin, Li Liu, Cong Cohen, R. E. |
| author_facet | Yin, Li Liu, Cong Cohen, R. E. |
| contents | We investigate the possible stabilization of ferroelectricity in bulk Y2O3-doped hafnia and zirconia. We use density functional theory (DFT) with large random supercells of hafnia and zirconia and study the relative phase stability of the centrosymmetric cubic and monoclinic phases compared with the polar orthorhombic phase. We find that Y2O3-doping stabilizes the polar ferroelectric phase over the monoclinic baddeleyite phase in both hafnia and zirconia. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_00393 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Stabilization of Ferroelectric Hafnia and Zirconia through Y2O3 doping Yin, Li Liu, Cong Cohen, R. E. Materials Science We investigate the possible stabilization of ferroelectricity in bulk Y2O3-doped hafnia and zirconia. We use density functional theory (DFT) with large random supercells of hafnia and zirconia and study the relative phase stability of the centrosymmetric cubic and monoclinic phases compared with the polar orthorhombic phase. We find that Y2O3-doping stabilizes the polar ferroelectric phase over the monoclinic baddeleyite phase in both hafnia and zirconia. |
| title | Stabilization of Ferroelectric Hafnia and Zirconia through Y2O3 doping |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.00393 |