Investigation of electronic, elastic, and optical properties of topological electride Ca 3 Pb via first-principles calculations*

作者：Chang Sun, Xinyu Cao, Xihui Wang, Xiaole Qiu, Zhenghui Fang, Yujie Yuan, Kai Liu, Xiao Zhang · 发表于：Chinese Physics B · 年份：2021 · DOI：10.1088/1674-1056/abec38 · 被引用次数：1 · 研究领域：Ammonia Synthesis and Nitrogen Reduction、Advancements in Battery Materials、MXene and MAX Phase Materials

Electrides are unique materials with the anionic electrons confined to the interstitial sites, expecting important applications in various areas. In this work, the electronic structure and detailed physical properties of topological electride Ca 3 Pb are studied theoretically. By comparing the crystal structures and band structures of Ca 3 Pb and Ca 3 PbO, we find that after removing O 2– ions from Ca 3 PbO, the remaining electrons are confined in the vacancies of the Ca 6 octahedra centers, playing the role as anions and forming an additional energy band compared with that of Ca 3 Pb. These interstitial electrons partially result in the low work function of Ca 3 Pb. Moreover, the calculated mechanic properties imply that Ca 3 Pb has a strong brittleness. In addition, the dielectric functions and optical properties of Ca 3 Pb are also analyzed.