Finite-temperature properties of antiferroelectric perovskite $\rm PbZrO_3$ from deep learning interatomic potential
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arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866918202570702848 |
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| author | Zhang, Huazhang Thong, Hao-Cheng Bastogne, Louis Gui, Churen He, Xu Ghosez, Philippe |
| author_facet | Zhang, Huazhang Thong, Hao-Cheng Bastogne, Louis Gui, Churen He, Xu Ghosez, Philippe |
| contents | The prototypical antiferroelectric perovskite $\rm PbZrO_3$ (PZO) has garnered considerable attentions in recent years due to its significance in technological applications and fundamental research. Many unresolved issues in PZO are associated with large length- and time-scales, as well as finite temperatures, presenting significant challenges for first-principles density functional theory studies. Here, we introduce a deep learning interatomic potential of PZO, enabling investigation of finite-temperature properties through large-scale atomistic simulations. Trained using an elaborately designed dataset, the model successfully reproduces a large number of phases, in particular, the recently discovered 80-atom antiferroelectric $Pnam$ phase and ferrielectric $Ima2$ phase, providing precise predictions for their structural and dynamical properties. Using this model, we investigated phase transitions of multiple phases, including $Pbam$/$Pnam$, $Ima2$ and $R3c$, which show high similarity to the experimental observation. Our simulation results also highlight the crucial role of free-energy in determining the low-temperature phase of PZO, reconciling the apparent contradiction: $Pbam$ is the most commonly observed phase in experiments, while theoretical calculations predict other phases exhibiting even lower energy. Furthermore, in the temperature range where the $Pbam$ phase is thermodynamically stable, typical double polarization hysteresis loops for antiferroelectrics were obtained, along with a detailed elucidation of the structural evolution during the electric-field induced transitions between the non-polar $Pbam$ and polar $R3c$ phases. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_09011 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Finite-temperature properties of antiferroelectric perovskite $\rm PbZrO_3$ from deep learning interatomic potential Zhang, Huazhang Thong, Hao-Cheng Bastogne, Louis Gui, Churen He, Xu Ghosez, Philippe Materials Science The prototypical antiferroelectric perovskite $\rm PbZrO_3$ (PZO) has garnered considerable attentions in recent years due to its significance in technological applications and fundamental research. Many unresolved issues in PZO are associated with large length- and time-scales, as well as finite temperatures, presenting significant challenges for first-principles density functional theory studies. Here, we introduce a deep learning interatomic potential of PZO, enabling investigation of finite-temperature properties through large-scale atomistic simulations. Trained using an elaborately designed dataset, the model successfully reproduces a large number of phases, in particular, the recently discovered 80-atom antiferroelectric $Pnam$ phase and ferrielectric $Ima2$ phase, providing precise predictions for their structural and dynamical properties. Using this model, we investigated phase transitions of multiple phases, including $Pbam$/$Pnam$, $Ima2$ and $R3c$, which show high similarity to the experimental observation. Our simulation results also highlight the crucial role of free-energy in determining the low-temperature phase of PZO, reconciling the apparent contradiction: $Pbam$ is the most commonly observed phase in experiments, while theoretical calculations predict other phases exhibiting even lower energy. Furthermore, in the temperature range where the $Pbam$ phase is thermodynamically stable, typical double polarization hysteresis loops for antiferroelectrics were obtained, along with a detailed elucidation of the structural evolution during the electric-field induced transitions between the non-polar $Pbam$ and polar $R3c$ phases. |
| title | Finite-temperature properties of antiferroelectric perovskite $\rm PbZrO_3$ from deep learning interatomic potential |
| topic | Materials Science |
| url | https://arxiv.org/abs/2406.09011 |