Electron doping induced stable ferromagnetism in two-dimensional GdI_(3)monolayer  

作　　者：Rong Guo Yilv Guo Yehui Zhang Xiaoshu Gong Tingbo Zhang Xing Yu Shijun Yuan Jinlan Wang 

机构地区：[1]Key Laboratory of Quantum Materials and Devices of Ministry of Education,School of Physics,Southeast University,Nanjing 211189,China

出　　处：《Frontiers of physics》2023年第4期209-216,共8页物理学前沿（英文版）

基　　金：supported by the National Key Research and Development Program of China(No.2022YFB3807203);the National Natural Science Foundation of China(Nos.22033002 and 21973011).

摘　　要：As a two-dimensional material with a hollow hexatomic ring structure,Néel-type anti-ferromagnetic(AFM)GdI_(3)can be used as a theoretical model to study the effect of electron doping.Based on first-principles calculations,we find that the Fermi surface nesting occurs when more than 1/3 electron per Gd is doped,resulting in the failure to obtain a stable ferromagnetic(FM)state.More interestingly,GdI_(3)with appropriate Mg/Ca doping(1/6 Mg/Ca per Gd)turns to be half-metallic FM state.This AFM–FM transition results from the transfer of doped electrons to the spatially expanded Gd-5d orbital,which leads to the FM coupling of local half-full Gd-4f electrons through 5d–4f hybridization.Moreover,the shortened Gd–Gd length is the key to the formation of the stable ferromagnetic coupling.Our method provides new insights into obtaining stable FM materials from AFM materials.

关 键 词：two-dimensional materials electronic structure MAGNETISM 

分 类 号：O61[理学—无机化学]