Data-Driven High-Throughput Screening and Experimental Realization of Ag2B(IV)B′(VI)O6 under Negative Chemical-Pressure
Zhongxiong Sun,
Jinjin Yang,
Yifeng Han
et al.
Abstract:Harsh synthetic conditions and high cost seriously hinder the discoveries of metastable materials under extreme conditions. Extending the big-datadriven high-throughput calculation (HTC) to depict the chemically negative pressure (NP) zone enables the creation of efficient and accurate prediction models over the full pressure range. This approach significantly expedites the exploration and discovery of novel multifunctional metastable materials. Here, double perovskites Ag 2 B(IV) B′(VI)O 6 were adopted to ill… Show more
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