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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...

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Detalles Bibliográficos
Autores principales:	Jaykhedkar, Namrata, Bystrický, Roman, Sýkora, Milan, Bučko, Tomáš
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
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

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