Investigation of electronic, elastic, and optical properties of topological electride Ca3Pb via first-principles calculations

doi:10.1088/1674-1056/abec38

中国物理B ›› 2021, Vol. 30 ›› Issue (5): 57104-057104.doi: 10.1088/1674-1056/abec38

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

收稿日期:2021-01-27 修回日期:2021-02-25 接受日期:2021-03-05 出版日期:2021-05-14 发布日期:2021-05-14
通讯作者: Xiao Zhang E-mail:zhangxiaobupt@bupt.edu.cn
基金资助:
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).

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

Received:2021-01-27 Revised:2021-02-25 Accepted:2021-03-05 Online:2021-05-14 Published:2021-05-14
Contact: Xiao Zhang E-mail:zhangxiaobupt@bupt.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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 O^2- 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.

关键词: density functional theory (DFT), density of states (DOS), work function, elastic constant

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 O^2- 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.

Key words: density functional theory (DFT), density of states (DOS), work function, elastic constant

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.-b (Electron density of states and band structure of crystalline solids) 73.30.+y (Surface double layers, Schottky barriers, and work functions) 62.20.dq (Other elastic constants)

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[J]. 中国物理B, 2021, 30(5): 57104-057104.

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Investigation of electronic, elastic, and optical properties of topological electride Ca₃Pb via first-principles calculations

Investigation of electronic, elastic, and optical properties of topological electride Ca₃Pb via first-principles calculations

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