Artificial intelligence-driven phase stability evaluation and new dopants identification of hafnium oxide-based ferroelectric materials

Abstract In this work, a multi-stage material design framework combining machine learning techniques with density functional theory is established to reveal the mechanism of phase stabilization in HfO2 based ferroelectric materials. The ferroelectric phase fractions based on a more stringent relatio...

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Bibliographic Details
Main Authors: Shaoan Yan, Pei Xu, Gang Li, Yuchun Li, Yingfang Zhu, Xiaona Zhu, Qiong Yang, Meng Li, Minghua Tang, Hongliang Lu, Sen Liu, Qingjiang Li, David Wei Zhang, Zhigang Chen
Format: Article
Language:English
Published: Nature Portfolio 2025-01-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-024-01510-4
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