期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 115, 期 21, 页码 5397-5402出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1719179115
关键词
perovskites; structure prediction; Goldschmidt; data mining; materials design
资金
- Leverhulme Trust [RL-2012-001]
- Graphene Flagship [696656-GrapheneCorel]
- UK Engineering and Physical Sciences Research Council [EP/M020517/1]
- EPSRC [EP/M020517/1] Funding Source: UKRI
Perovskite minerals form an essential component of the Earth's mantle, and synthetic crystals are ubiquitous in electronics, photonics, and energy technology. The extraordinary chemical diversity of these crystals raises the question of how many and which perovskites are yet to be discovered. Here we show that the no-rattling principle postulated by Goldschmidt in 1926, describing the geometric conditions under which a perovskite can form, is much more effective than previously thought and allows us to predict perovskites with a fidelity of 80%. By supplementing this principle with inferential statistics and internet data mining we establish that currently known perovskites are only the tip of the iceberg, and we enumerate 90,000 hitherto-unknown compounds awaiting to be studied. Our results suggest that geometric blueprints may enable the systematic screening of millions of compounds and offer untapped opportunities in structure prediction and materials design.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据