Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations

Dataset of the publication “Free and defect-bound (bi)polarons in LiNbO₃: Atomic structure and spectroscopic signatures from ab initio calculations“, F. Schmidt, A. L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W. G. Schmidt, and U. Gerstmann, Physical Review Research 2, 043002 (2020) ( https://doi.org/10.1103/PhysRevResearch.2.043002 ). The tar file includes the data on which the plots shown in figures 2, 3, 4, 6, 7, 8, and 9 are based.本数据集对应发表论文《铌酸锂(LiNbO₃)中自由与缺陷束缚（双）极化子：基于从头算（ab initio）的原子结构与光谱特征》，作者为F. Schmidt、A. L. Kozub、T. Biktagirov、C. Eigner、C. Silberhorn、A. Schindlmayr、W. G. Schmidt及U. Gerstmann，发表于《物理评论研究(Physical Review Research)》2卷，043002页（2020年），DOI链接为https://doi.org/10.1103/PhysRevResearch.2.043002。该tar文件包含支撑图2、3、4、6、7、8及9中绘图的原始数据。