Efficiently charting the space of mixed vacancy-ordered perovskites by machine-learning encoded atomic-site information

Abstract Vacancy-ordered double perovskites (VODPs) are promising alternatives to three-dimensional lead halide perovskites for optoelectronic applications. Mixing these materials creates a vast compositional space for tunable properties but complicates efficient screening of target candidates. Here...

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Bibliographic Details
Main Authors: Fan Zhang, Li Fu, Weiwei Gao, Peihong Zhang, Jijun Zhao
Format: Article
Language:English
Published: Nature Portfolio 2025-06-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-025-01667-6
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