Temperature-driven structural phase transitions in SmNiO$_3$: insights from deep potential molecular dynamics simulations
Fuente:
arXiv
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| Autores principales: | , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | |
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| _version_ | 1866915190579134464 |
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| author | Shi, Guoyong Deng, Fenglin He, Ri Chen, Dachuan Chen, Xuejiao Jiang, Peiheng Zhong, Zhicheng |
| author_facet | Shi, Guoyong Deng, Fenglin He, Ri Chen, Dachuan Chen, Xuejiao Jiang, Peiheng Zhong, Zhicheng |
| contents | The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate interplay between electronic correlations and lattice dynamics in quantum materials. This work focuses on SmNiO$_3$ as a prototypical system, employing molecular dynamics simulations based on a "hidden" magnetic potential model. Our simulations reveal two key findings. First, the structural phase transition in SmNiO$_3$ is intrinsically temperature-driven and occurs spontaneously via collective lattice distortions. Moreover, systematic high-pressure simulations demonstrate a distinct pressure dependence of the transition temperature, which decreases monotonically with increasing external hydrostatic pressure. These results provide atomistic insights into the cooperative mechanisms underlying the MIT and the interplay between structural distortions and electron correlation effects. The computational approach developed herein offers a generalizable framework for investigating complex phase transitions in correlated quantum materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_06039 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Temperature-driven structural phase transitions in SmNiO$_3$: insights from deep potential molecular dynamics simulations Shi, Guoyong Deng, Fenglin He, Ri Chen, Dachuan Chen, Xuejiao Jiang, Peiheng Zhong, Zhicheng Materials Science The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate interplay between electronic correlations and lattice dynamics in quantum materials. This work focuses on SmNiO$_3$ as a prototypical system, employing molecular dynamics simulations based on a "hidden" magnetic potential model. Our simulations reveal two key findings. First, the structural phase transition in SmNiO$_3$ is intrinsically temperature-driven and occurs spontaneously via collective lattice distortions. Moreover, systematic high-pressure simulations demonstrate a distinct pressure dependence of the transition temperature, which decreases monotonically with increasing external hydrostatic pressure. These results provide atomistic insights into the cooperative mechanisms underlying the MIT and the interplay between structural distortions and electron correlation effects. The computational approach developed herein offers a generalizable framework for investigating complex phase transitions in correlated quantum materials. |
| title | Temperature-driven structural phase transitions in SmNiO$_3$: insights from deep potential molecular dynamics simulations |
| topic | Materials Science |
| url | https://arxiv.org/abs/2503.06039 |