High-throughput screening of charge-order-induced ferroelectrics
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866915371643043840 |
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| author | Cuevas-Medina, Jose Qi, Yubo Stojic, Natasa Reyes-Lillo, Sebastian E. |
| author_facet | Cuevas-Medina, Jose Qi, Yubo Stojic, Natasa Reyes-Lillo, Sebastian E. |
| contents | Charge-order-induced ferroelectrics display important technological applications in spintronics devices due to the possibility of magnetoelectric coupling and fast electronic switching. However, the list of known charge-order-induced ferroelectrics remains limited, hindering the fundamental understanding of the phenomena and the optimization of materials for real applications. In this work, we develop a high-throughput workflow to screen for charge-order-induced ferroelectrics in The Materials Project database. We use the local symmetry and bond valence sum to determine 147 materials displaying a coexistence of charge order and ferroelectric polarization. Then, ab initio simulations are used to identify 21 charge-order-induced ferroelectric candidates in which the ferroelectric polarization originates from or is structurally coupled to the charge order. For the final 21 candidates, we use symmetry-adapted modes and first-principles calculations to determine the structural coupling term between charge order and polar distortions and compute electronic properties, respectively. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_03191 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | High-throughput screening of charge-order-induced ferroelectrics Cuevas-Medina, Jose Qi, Yubo Stojic, Natasa Reyes-Lillo, Sebastian E. Materials Science Charge-order-induced ferroelectrics display important technological applications in spintronics devices due to the possibility of magnetoelectric coupling and fast electronic switching. However, the list of known charge-order-induced ferroelectrics remains limited, hindering the fundamental understanding of the phenomena and the optimization of materials for real applications. In this work, we develop a high-throughput workflow to screen for charge-order-induced ferroelectrics in The Materials Project database. We use the local symmetry and bond valence sum to determine 147 materials displaying a coexistence of charge order and ferroelectric polarization. Then, ab initio simulations are used to identify 21 charge-order-induced ferroelectric candidates in which the ferroelectric polarization originates from or is structurally coupled to the charge order. For the final 21 candidates, we use symmetry-adapted modes and first-principles calculations to determine the structural coupling term between charge order and polar distortions and compute electronic properties, respectively. |
| title | High-throughput screening of charge-order-induced ferroelectrics |
| topic | Materials Science |
| url | https://arxiv.org/abs/2507.03191 |