Environmental screening and ligand-field effects to magnetism in CrI_(3) monolayer

作     者：D.Soriano A.N.Rudenko M.I.Katsnelson M.Rösner 

作者机构：Radboud UniversityInstitute for Molecules and MaterialsHeyendaalseweg 1356525 AJ NijmegenThe Netherlands Universitàdi PisaDipartimento di Ingegneria dell’InformazioneVia Caruso56122 PisaItaly Department of Theoretical Physics and Applied MathematicsUral Federal University620002 EkaterinburgRussia 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2021年第7卷第1期

页      面：1481-1490页

核心收录：

学科分类：0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

基　　金：We thank M.Kaltak for sharing his cRPA implementation with us.M.I.K.acknowledges support by European Research Council via Synergy Grant 854843—FASTCORR D.S.thanks financial support from EU through the MSCA project Nr.796795 SOT-2DvdW ANR acknowledges partial support from the Russian Science Foundation,Grant No.21-72-10136 Part of this work was carried out on the Dutch national e-infrastructure with the support of SURF Cooperative 

主　　题：properties monolayer exchange 

摘      要：We study the microscopic origin of magnetism in suspended and dielectrically embedded CrI_(3)monolayer by down-folding minimal generalized Hubbard models from ab initio calculations using the constrained random phase *** models are capable of describing the formation of localized magnetic moments in CrI_(3)and of reproducing electronic properties of direct ab initio *** the magnet force theorem,we find a multi-orbital super-exchange mechanism as the origin of magnetism in CrI_(3)resulting from an interplay between ferro-and anti-ferromagnetic Cr-Cr d coupling channels,which is decisively affected by the ligand p *** show how environmental screening,such as resulting from encapsulation with hexagonal boron nitride,affects the Coulomb interaction in the film and how this controls its magnetic *** by a non-monotonic interplay between nearest and next-nearest neighbor exchange interactions we find the magnon dispersion and the Curie temperature to be non-trivially affected by the environmental screening.