高品質のトポロジック材料の完全なカタログ
M G Vergniory1,2,3, L Elcoro4, Claudia Felser5
1Donostia International Physics Center, San Sebastian, Spain.
Nature
|March 1, 2019
まとめ
研究者は7000以上のトポロジカルな材料を発見し,その中にはトポロジカルな絶縁体や半金属が含まれ,トポロジカルな量子化学を用いた. この発見は,すべての材料の27%以上がトポロジカルな性質を示すことを示唆しています.
科学分野:
- 凝縮物質物理学
- 材料科学
- 量子化学について
背景:
- トポロジカル・量子化学は,物質のトポロジカル・フェーズを分類するための枠組みを提供します.
- 望ましい特性を有する新しい材料を発見するには,高通量計算による検索が不可欠です.
研究 の 目的:
- 無機結晶構造データベース内の高通量検索を行うことにより,新しいトポロジカルな材料を特定します.
- 大量のステキオメトリック材料のトポロジカル特性を分類する.
主な方法:
- 26,938のステキオメトリック材料の対称性文字を計算するための計算コードを開発した.
- 材料の対称性や電子帯構造を分析するために,トポロジカルな量子化学形式主義を利用した.
- 無機結晶構造のデータベースで 高品質の材料と正確な構造データを検索した
主要な成果:
- 3,307個のトポロジカル・イソレータと4,078個のトポロジカル・セミメタルを特定した.
- トポロジカル・プロパティが27%以上あることを発見しました
- 7,385のトポロジカル素材の電子バンド構造,バンドギャップ,対称性指標を提供した.
結論:
- 自然に存在する物質の有意な部分は,トポロジカルな性質を持っています.
- 開発されたオープンソースのコードは,トポロジカルな材料分類の検証と再現を容易にする.
- この研究は,トポロジカル材料の既知の風景を拡張し,将来の研究に貴重なリソースを提供します.
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