Strong electron correlation-induced Mott-insulating electrides of Ae_(5)X_(3)(Ae=Ca,Sr,and Ba;X=As and Sb)

作     者：Ya Xu Lu Zheng Yunkun Zhang Zhuangfei Zhang QianQian Wang Yuewen Zhang Liangchao Chen Chao Fang Biao Wan Huiyang Gou Ya Xu;Lu Zheng;Yunkun Zhang;Zhuangfei Zhang;QianQian Wang;Yuewen Zhang;Liangchao Chen;Chao Fang;Biao Wan;Huiyang Gou

作者机构：Key Laboratory of Material Physics of Ministry of EducationSchool of Physics and Laboratory of Zhongyuan LightZhengzhou UniversityZhengzhou 450052China School of Mechanical and Equipment EngineeringHebei University of EngineeringHandan 056038China Center for High Pressure Science and Technology Advanced ResearchBeijing 100094China 

出 版 物：《Matter and Radiation at Extremes》 (极端条件下的物质与辐射（英文）)

年 卷 期：2024年第9卷第3期

页      面：74-82页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 0702[理学-物理学] 

基　　金：This work was supported by the National Natural Science Foundation of China(Grant Nos.12204419 and 12074013) 

主　　题：intermetallic filled occupied 

摘      要：The presence of interstitial electrons in electrides endows them with interesting attributes,such as low work function,high carrier concentration,and unique magnetic *** knowledge and understanding of electrides are thus of both scientific and technological ***,we employ first-principles calculations to investigate Mott-insulating Ae_(5)X_(3)(Ae=Ca,Sr,and Ba;X=As and Sb)electrides with Mn_(5)Si_(3)-type structure,in which half-filled interstitial electrons serve as ions and are *** Mott-insulating property is induced by strong electron correlation between the nearest interstitial electrons,resulting in spin splitting and a separation between occupied and unoccupied *** half-filled antiferromagnetic configuration and localization of the interstitial electrons are critical for the Mott-insulating properties of these *** with that in intermetallic electrides,the orbital hybridization between the half-filled interstitial electrons and the surrounding atoms is weak,leading to highly localized magnetic centers and pronounced correlation ***,the Mott-insulating electrides Ae_(5)X_(3)have very large indirect bandgaps(0.30 eV).In addition,high pressure is found to strengthen the strong correlation effects and enlarge the *** present results provide a deeper understanding of the formation mechanism of Mott-insulating electrides and provide guidance for the search for new strongly correlated electrides.