دورية أكاديمية
Two-dimensional ferroelectrics from high throughput computational screening
| العنوان: | Two-dimensional ferroelectrics from high throughput computational screening |
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| المؤلفون: | Mads Kruse, Urko Petralanda, Morten N. Gjerding, Karsten W. Jacobsen, Kristian S. Thygesen, Thomas Olsen |
| المصدر: | npj Computational Materials, Vol 9, Iss 1, Pp 1-11 (2023) |
| بيانات النشر: | Nature Portfolio, 2023. |
| سنة النشر: | 2023 |
| المجموعة: | LCC:Materials of engineering and construction. Mechanics of materials LCC:Computer software |
| مصطلحات موضوعية: | Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765 |
| الوصف: | Abstract We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 63 ferroelectrics. In particular we find 49 materials with in-plane polarization, 8 materials with out-of-plane polarization and 6 materials with coupled in-plane and out-of-plane polarization. Most of the known 2D ferroelectrics are recovered by the screening and the far majority of the predicted ferroelectrics are known as bulk van der Waals bonded compounds, which makes them accessible by direct exfoliation. For roughly 25% of the materials we find a metastable state in the non-polar structure, which may imply a first order transition to the polar phase. Finally, we list the magnetic pyroelectrics extracted from the C2DB and focus on the case of VAgP2Se6, which exhibits a three-state switchable polarization vector that is strongly coupled to the magnetic excitation spectrum. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 2057-3960 |
| Relation: | https://doaj.org/toc/2057-3960 |
| DOI: | 10.1038/s41524-023-00999-5 |
| URL الوصول: | https://doaj.org/article/2e0c8a38c2be413b88ea61fa0f067abb |
| رقم الأكسشن: | edsdoj.2e0c8a38c2be413b88ea61fa0f067abb |
| قاعدة البيانات: | Directory of Open Access Journals |
Find this article in full text from Springer Verlag. 
Full Text Finder | تدمد: | 20573960 |
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| DOI: | 10.1038/s41524-023-00999-5 |