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| Main Authors: | , , , |
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| Format: | Preprint |
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2025
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| Online Access: | https://arxiv.org/abs/2508.10380 |
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| _version_ | 1866909736726691840 |
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| author | Yu, Qisheng Liu, Boyu Xiang, Hongjun Liu, Shi |
| author_facet | Yu, Qisheng Liu, Boyu Xiang, Hongjun Liu, Shi |
| contents | Motivated by the complementary properties of vanadium-based ferromagnets and HfO$_2$-based ferroelectrics, we propose a novel multiferroic oxide, VHfO$_4$, through 50\% Hf$^{4+}$ substitution with V$^{4+}$ in the ferroelectric $Pca2_1$ phase of HfO$_2$. First-principles DFT calculations reveal that the $Pca2_1$-like VHfO$_4$ phase exhibits dynamic stability and concurrent ferroic orders: robust ferroelectric polarization comparable to HfO$_2$ and V-driven magnetism. Parallel tempering Monte Carlo simulations identify an antiferromagnetic ground state, while strain engineering enables tunable magnetoelectric coupling. Biaxial in-plane strain induces four magnetic states: intralayer FM/interlayer AFM, intralayer AFM/interlayer FM, spiral-like non-collinear order, and discrete alternating spin alignment. Critically, $c$-axis strain modulates magnetic energy landscapes, demonstrating electromechanical control of magnetism. This work establishes VHfO$_4$ as a Type-I multiferroic with coexisting atomic-scale ferroic origins and strain-tunable cross-coupling, offering a platform for voltage-controlled spintronics devices. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_10380 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Type-I Multiferroic VHfO$_4$ with Strain-Switchable Magnetic Orders and Magnetoelectric Coupling Yu, Qisheng Liu, Boyu Xiang, Hongjun Liu, Shi Materials Science Computational Physics Motivated by the complementary properties of vanadium-based ferromagnets and HfO$_2$-based ferroelectrics, we propose a novel multiferroic oxide, VHfO$_4$, through 50\% Hf$^{4+}$ substitution with V$^{4+}$ in the ferroelectric $Pca2_1$ phase of HfO$_2$. First-principles DFT calculations reveal that the $Pca2_1$-like VHfO$_4$ phase exhibits dynamic stability and concurrent ferroic orders: robust ferroelectric polarization comparable to HfO$_2$ and V-driven magnetism. Parallel tempering Monte Carlo simulations identify an antiferromagnetic ground state, while strain engineering enables tunable magnetoelectric coupling. Biaxial in-plane strain induces four magnetic states: intralayer FM/interlayer AFM, intralayer AFM/interlayer FM, spiral-like non-collinear order, and discrete alternating spin alignment. Critically, $c$-axis strain modulates magnetic energy landscapes, demonstrating electromechanical control of magnetism. This work establishes VHfO$_4$ as a Type-I multiferroic with coexisting atomic-scale ferroic origins and strain-tunable cross-coupling, offering a platform for voltage-controlled spintronics devices. |
| title | Type-I Multiferroic VHfO$_4$ with Strain-Switchable Magnetic Orders and Magnetoelectric Coupling |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2508.10380 |