Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-Principles

[Image: see text] Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In this work we present a transferable classical force field to describe the mixed hybrid perovskite MA(x)F...

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Detalles Bibliográficos
Autores principales: Seijas-Bellido, Juan Antonio, Samanta, Bipasa, Valadez-Villalobos, Karen, Gallardo, Juan Jesús, Navas, Javier, Balestra, Salvador R. G., Madero Castro, Rafael María, Vicent-Luna, José Manuel, Tao, Shuxia, Toroker, Maytal Caspary, Anta, Juan Antonio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9795557/
https://www.ncbi.nlm.nih.gov/pubmed/35576452
http://dx.doi.org/10.1021/acs.jcim.1c01506

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