BiFeO$_3$ nanoparticles at low-temperature using atomistic simulations -- surface charge distribution and terminations
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866913632348012544 |
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| author | Goncalves, Mauro A. P. Graf, Monica Pasciak, Marek Hlinka, Jiri |
| author_facet | Goncalves, Mauro A. P. Graf, Monica Pasciak, Marek Hlinka, Jiri |
| contents | This paper analyzes how the ferroelectric properties of cubic-like BiFeO$_3$ nanoparticles are affected by different terminations and charge distributions at the surface using ab-initio-based atomistic computational experiments. Our findings unveil multiple multidomain configurations and illustrate how the different order parameters evolve towards the surface. Interestingly, for neutral terminations, a non-rhombohedral phase of BiFeO$_3$ with a stripe-like polarization arrangement was stabilized. We evaluate the polarization, oxygen octahedra rotation, and volume variation for all the configurations obtained, taking advantage of the atomic-scale details provided by the methods used in this study. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2501_00680 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | BiFeO$_3$ nanoparticles at low-temperature using atomistic simulations -- surface charge distribution and terminations Goncalves, Mauro A. P. Graf, Monica Pasciak, Marek Hlinka, Jiri Materials Science Mesoscale and Nanoscale Physics This paper analyzes how the ferroelectric properties of cubic-like BiFeO$_3$ nanoparticles are affected by different terminations and charge distributions at the surface using ab-initio-based atomistic computational experiments. Our findings unveil multiple multidomain configurations and illustrate how the different order parameters evolve towards the surface. Interestingly, for neutral terminations, a non-rhombohedral phase of BiFeO$_3$ with a stripe-like polarization arrangement was stabilized. We evaluate the polarization, oxygen octahedra rotation, and volume variation for all the configurations obtained, taking advantage of the atomic-scale details provided by the methods used in this study. |
| title | BiFeO$_3$ nanoparticles at low-temperature using atomistic simulations -- surface charge distribution and terminations |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2501.00680 |