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...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 Ca6 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.展开更多
基金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,Chinathe Research Funds of Renmin University of China(Grant No.20XNH064).
文摘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 Ca6 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.
