Vanadium-doped HfO$_2$, multiferroic uncompromised
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arXiv
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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866915562600267776 |
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| author | Fiorentini, Vincenzo Alippi, Paola Cuniberti, Gianaurelio |
| author_facet | Fiorentini, Vincenzo Alippi, Paola Cuniberti, Gianaurelio |
| contents | Ab initio density-functional calculations show that orthorhombic Pca21 hafnia HfO2 mixed with vanadium at low concentration is a ferroelectric and ferromagnetic insulator. The multiorbital degeneracy of singly-occupied V states in the nominally 4+ ionic state is broken by magnetism, reduced symmetry, and local distortion, causing a single one-electron majority state per V atom to be occupied. A gap of order 1 eV thus survives at all V concentrations, and intrinsic polarization is preserved, at the level of two-thirds the hafnia value. Ferromagnetic magnetization is found to increase linearly with V content, with values of 30-40 emu/cm3 at concentrations near the end of the stability range. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_03653 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Vanadium-doped HfO$_2$, multiferroic uncompromised Fiorentini, Vincenzo Alippi, Paola Cuniberti, Gianaurelio Materials Science Ab initio density-functional calculations show that orthorhombic Pca21 hafnia HfO2 mixed with vanadium at low concentration is a ferroelectric and ferromagnetic insulator. The multiorbital degeneracy of singly-occupied V states in the nominally 4+ ionic state is broken by magnetism, reduced symmetry, and local distortion, causing a single one-electron majority state per V atom to be occupied. A gap of order 1 eV thus survives at all V concentrations, and intrinsic polarization is preserved, at the level of two-thirds the hafnia value. Ferromagnetic magnetization is found to increase linearly with V content, with values of 30-40 emu/cm3 at concentrations near the end of the stability range. |
| title | Vanadium-doped HfO$_2$, multiferroic uncompromised |
| topic | Materials Science |
| url | https://arxiv.org/abs/2507.03653 |