ABSTRACT

To efficiently search for novel phosphors, we propose a dissimilarity measure of local structure using the Wasserstein distance. This simple and versatile method provides the quantitative dissimilarity of a local structure around a center ion. To calculate the Wasserstein distance, the local structures in crystals are numerically represented as a bag of interatomic distances. The Wasserstein distance is calculated for various ideal structures and local structures in known phosphors. The variation of the Wasserstein distance corresponds to the structural variation of the local structures, and the Wasserstein distance can quantitatively explain the dissimilarity of the local structures. The correlation between the Wasserstein distance and the full width at half maximum suggests that candidates for novel narrow-band phosphors can be identified by crystal structures that include local structures with small Wasserstein distances to local structures of known narrow-band phosphors. The quantitative dissimilarity using the Wasserstein distance is useful in the search of novel phosphors and expected to be applied in materials searches in other fields in which local structures play an important role.

 抽象的

为了有效地搜索新型荧光粉，我们提出了使用 Wasserstein 距离的局部结构的相异性度量。这种简单且通用的方法提供了中心离子周围局部结构的定量差异。为了计算 Wasserstein 距离，晶体中的局部结构以数字形式表示为一袋原子间距离。针对已知磷光体中的各种理想结构和局部结构计算了 Wasserstein 距离。 Wasserstein距离的变化对应于局部结构的结构变化，Wasserstein距离可以定量地解释局部结构的差异性。 Wasserstein距离和半峰全宽之间的相关性表明，可以通过晶体结构来识别新型窄带磷光体的候选物，该晶体结构包括与已知窄带磷光体的局部结构具有小Wasserstein距离的局部结构。使用 Wasserstein 距离的定量相异性可用于寻找新型荧光粉，并有望应用于局部结构发挥重要作用的其他领域的材料搜索。