Investigating the Role of Dispersion Corrections and Anharmonic Effects on the Phase Transition inSrZrS3: A Systematic Analysis from AIMD Free Energy Calculations

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

Journal title: Journal of Chemical Physics

Journal number: 160/1

Journal publisher: American Institute of Physics

Published year: 2024

Published pages: 014710

DOI identifier: 10.1063/5.0185319

ISSN: 0021-9606