作者
Ghanshyam Pilania, Arun Mannodi-Kanakkithodi, BP Uberuaga, Rampi Ramprasad, JE Gubernatis, Turab Lookman
发表日期
2016/1/19
期刊
Scientific reports
卷号
6
期号
1
页码范围
19375
出版商
Nature Publishing Group UK
简介
The ability to make rapid and accurate predictions on bandgaps of double perovskites is of much practical interest for a range of applications. While quantum mechanical computations for high-fidelity bandgaps are enormously computation-time intensive and thus impractical in high throughput studies, informatics-based statistical learning approaches can be a promising alternative. Here we demonstrate a systematic feature-engineering approach and a robust learning framework for efficient and accurate predictions of electronic bandgaps of double perovskites. After evaluating a set of more than 1.2 million features, we identify lowest occupied Kohn-Sham levels and elemental electronegativities of the constituent atomic species as the most crucial and relevant predictors. The developed models are validated and tested using the best practices of data science and further analyzed to rationalize their prediction …
引用总数
20162017201820192020202120222023202493043597770755532
学术搜索中的文章
G Pilania, A Mannodi-Kanakkithodi, BP Uberuaga… - Scientific reports, 2016