Accurate projected augmented wave (PAW) datasets for rare-earth elements (RE=La-Lu)

本数据集由明尼苏达大学化学工程与材料科学系创建，包含15种稀土元素（从镧到镥）的精确投影增强波（PAW）数据集。数据集旨在支持高效的平面波计算，并通过固体状态测试验证其准确性。数据集的创建涉及使用ATOMPAW程序生成投影和基函数，以及对稀土氮化物的详细优化过程。该数据集适用于稀土材料的研究，特别是在催化剂、玻璃和显示行业以及高-k栅介质等领域的应用。

This dataset was created by the Department of Chemical Engineering and Materials Science at the University of Minnesota. It contains an accurate projector augmented wave (PAW) dataset covering 15 lanthanide elements from lanthanum (La) to lutetium (Lu). This dataset is designed to support efficient plane-wave calculations, with its accuracy verified via solid-state testing. The development of this dataset utilized the ATOMPAW program to generate projectors and basis functions, and included a detailed optimization process for rare-earth nitrides. This dataset is applicable to research on rare earth materials, especially for applications in catalysis, glass and display industries, as well as high-k gate dielectrics and other relevant fields.