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Supporting data for “Prediction of new Functional Materials via Evolutionary Algorithm and ab initio Study of their Potential Applications”

posted on 2021-07-29, 04:44 authored by Jianjun Mao
Discovering new functional materials often drives significant innovation for industrial applications and provides new insights into fundamental scientific issues.Using evolutionary algorithm, new materials and new phases under high pressures and the 2D allotropes of group V elements are predicted. In addition, their potential applications are studied theoretically.


Research Grants Council of Hong Kong under Project Nos. 27202516, 17200017, 17300018, and 17201019)

National Natural Science Foundation of China under Project No. 51706192,11874313)

the Zhejiang Provincial Natural Science Foundation (LR19A040001)

Environment and Conservation Fund (69/2018), and Science

Technology and Innovation Commission of Shenzhen Municipality (JCYJ20180307154619840)