Predicting displacements of octahedral cations in ferroelectric perovskites using machine learning
| Autor: | James Theiler, Toby Shearman, Turab Lookman, Prasanna V. Balachandran |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Chemistry
business.industry Point reflection Metals and Alloys Ionic bonding 02 engineering and technology Dielectric 021001 nanoscience & nanotechnology Machine learning computer.software_genre 01 natural sciences Ferroelectricity Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials Electronegativity 0103 physical sciences Materials Chemistry Curie temperature Density functional theory Artificial intelligence 010306 general physics 0210 nano-technology Valence electron business computer |
| Zdroj: | Acta crystallographica Section B, Structural science, crystal engineering and materials. 73(Pt 5) |
| ISSN: | 2052-5206 |
| Popis: | In ferroelectric perovskites, displacements of cations from the high-symmetry lattice positions in the paraelectric phase break the spatial inversion symmetry. Furthermore, the relative magnitude of ionic displacements correlate strongly with ferroelectric properties such as the Curie temperature. As a result, there is interest in predicting the relative displacements of cations prior to experiments. Here, machine learning is used to predict the average displacement of octahedral cations from its high-symmetry position in ferroelectric perovskites. Published octahedral cation displacements data from density functional theory (DFT) calculations are used to train machine learning models, where each cation is represented by features such as Pauling electronegativity, Martynov–Batsanov electronegativity and the ratio of valence electron number to nominal charge. Average displacements for ten new octahedral cations for which DFT data do not exist are predicted. Predictions are validated by comparing them with new DFT calculations and existing experimental data. The outcome of this work has implications in the design and discovery of novel ferroelectric perovskites. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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