2023-06-13 パシフィック・ノースウェスト国立研究所(PNNL)
◆Pacific Northwest National Laboratory（PNNL）の研究者が作成した新しい量子材料のデータベースは、エジソンの白熱電球以上の性能を持つ新しい材料の発見に道を開いています。このデータベースにより、材料の組み合わせや特性の関係を研究することが可能となります。これにより、将来の電子機器やバッテリー、環境浄化、量子コンピューティングデバイスの向上が期待されます。
＜関連情報＞
- https://www.pnnl.gov/news-media/when-materials-discovery-glitters
- https://www.nature.com/articles/s41597-023-02103-4
バルク三元遷移金属ダイカルコゲナイドの計算データベースをオープン化 An open database of computed bulk ternary transition metal dichalcogenides
Scott E. Muller,Micah P. Prange,Zexi Lu,W. Steven Rosenthal & Jenna A. Bilbrey
Scientific Data Published:30 May 2023
DOI:https://doi.org/10.1038/s41597-023-02103-4
Abstract
We present a dataset of structural relaxations of bulk ternary transition metal dichalcogenides (TMDs) computed via plane-wave density functional theory (DFT). We examined combinations of up to two chalcogenides with seven transition metals from groups 4–6 in octahedral (1T) or trigonal prismatic (2H) coordination. The full dataset consists of 672 unique stoichiometries, with a total of 50,337 individual configurations generated during structural relaxation. Our motivations for building this dataset are (1) to develop a training set for the generation of machine and deep learning models and (2) to obtain structural minima over a range of stoichiometries to support future electronic analyses. We provide the dataset as individual VASP xml files as well as all configurations encountered during relaxations collated into an ASE database with the corresponding total energy and atomic forces. In this report, we discuss the dataset in more detail and highlight interesting structural and electronic features of the relaxed structures.
