Investigation of electronic, elastic, and optical properties of topological electride Ca3Pb via first-principles calculations
Chang Sun(孙畅)1, Xin-Yu Cao(曹新宇)1, Xi-Hui Wang(王西惠)1, Xiao-Le Qiu(邱潇乐)2, Zheng-Hui Fang(方铮辉)1, Yu-Jie Yuan(袁宇杰)1, Kai Liu(刘凯)2, and Xiao Zhang(张晓)1,†
1 State Key Laboratory of Information Photonics and Optical Communications & School of Science, Beijing University of Posts and Telecommunications, Beijing 100876, China; 2 Department of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials & Micro-nano Devices, Renmin University of China, Beijing 100872, China
Abstract 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 Ca3Pb are studied theoretically. By comparing the crystal structures and band structures of Ca3Pb and Ca3PbO, we find that after removing O2- ions from Ca3PbO, the remaining electrons are confined in the vacancies of the Ca6 octahedra centers, playing the role as anions and forming an additional energy band compared with that of Ca3Pb. These interstitial electrons partially result in the low work function of Ca3Pb. Moreover, the calculated mechanic properties imply that Ca3Pb has a strong brittleness. In addition, the dielectric functions and optical properties of Ca3Pb are also analyzed.
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 12074013), the Research Innovation Fund for College Students of Beijing University of Posts and Telecommunications, the Fundamental Research Funds for the Central Universities, China, and the Research Funds of Renmin University of China (Grant No. 20XNH064).
Chang Sun(孙畅), Xin-Yu Cao(曹新宇), Xi-Hui Wang(王西惠), Xiao-Le Qiu(邱潇乐), Zheng-Hui Fang(方铮辉), Yu-Jie Yuan(袁宇杰), Kai Liu(刘凯), and Xiao Zhang(张晓) Investigation of electronic, elastic, and optical properties of topological electride Ca3Pb via first-principles calculations 2021 Chin. Phys. B 30 057104
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