Two-dimensional(2D)ferromagnetic materials are considered as promising candidates for the future generations of spintronic devices.Yet,2D materials with intrinsic ferromagnetism are scarce.Hereby,high-throughput first...Two-dimensional(2D)ferromagnetic materials are considered as promising candidates for the future generations of spintronic devices.Yet,2D materials with intrinsic ferromagnetism are scarce.Hereby,high-throughput first-principles simulations are performed to screen 2D materials that present a non-magnetic to a ferromagnetic transition upon hole doping.A global evolutionary search is subsequently performed to identify alternative possible atomic structures of the eligible candidates,and 122 materials exhibiting a hole-doping induced ferromagnetism are identified.Their energetic and dynamic stability,as well as magnetic properties under hole doping are investigated systematically.Half of these 2D materials are metal halides,followed by chalcogenides,oxides,and nitrides,some of them having predicted Curie temperatures above 300 K.The exchange interactions responsible for the ferromagnetic order are also discussed.This work not only provides theoretical insights into hole-doped 2D ferromagnetic materials,but also enriches the family of 2D magnetic materials for possible spintronic applications.展开更多
基金Part of this work has been financially supported by the FLAG-ERA grant DIMAG,by the Research Foundation—Flanders(FWO)as well as the KU Leuven Research Fund,project C14/17/080 and C14/21/083Part of the computational resources and services used in this work have been provided by the VSC(Flemish Supercomputer Center),funded by the FWO and the Flemish Government—department EWI.
文摘Two-dimensional(2D)ferromagnetic materials are considered as promising candidates for the future generations of spintronic devices.Yet,2D materials with intrinsic ferromagnetism are scarce.Hereby,high-throughput first-principles simulations are performed to screen 2D materials that present a non-magnetic to a ferromagnetic transition upon hole doping.A global evolutionary search is subsequently performed to identify alternative possible atomic structures of the eligible candidates,and 122 materials exhibiting a hole-doping induced ferromagnetism are identified.Their energetic and dynamic stability,as well as magnetic properties under hole doping are investigated systematically.Half of these 2D materials are metal halides,followed by chalcogenides,oxides,and nitrides,some of them having predicted Curie temperatures above 300 K.The exchange interactions responsible for the ferromagnetic order are also discussed.This work not only provides theoretical insights into hole-doped 2D ferromagnetic materials,but also enriches the family of 2D magnetic materials for possible spintronic applications.
