How the Temperature and Composition Govern the Structure and Band Gap of Zr-BasedChalcogenide Perovskites: Insights from ML Accelerated AIMD

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Authors: Jaykhedkar, N.; Bystrický, R.; Sýkora, M.; Bučko, T.

Journal title: Inorganic Chemistry

Journal number: 62/31

Journal publisher: American Chemical Society

Published year: 2023

Published pages: 12480–12492

DOI identifier: 10.1021/acs.inorgchem.3c01696

ISSN: 0020-1669