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How the Temperature and Composition Govern the Structure and Band Gap of Zr-Based Chalcogenide Perovskites: Insights from ML Accelerated AIMD
[Image: see text] The effects of temperature and composition on the structural and electronic properties of chalcogenide perovskite (CP) materials AZrX(3) (A = Ba, Sr, Ca; X = S, Se) in the distorted perovskite (DP) phase are investigated using ab initio molecular dynamics (AIMD) accelerated by mach...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10410608/ https://www.ncbi.nlm.nih.gov/pubmed/37495216 http://dx.doi.org/10.1021/acs.inorgchem.3c01696 |