Hidden magnetism and split off flat bands in the insulator metal transition in VO_(2)  

作　　者：Xiuwen Zhang Jia-Xin Xiong Alex Zunger 

机构地区：[1]Renewable and Sustainable Energy Institute,University of Colorado,Boulder,CO,80309,USA

出　　处：《npj Computational Materials》2024年第1期949-956,共8页计算材料学(英文)

基　　金：The work on structural symmetry breaking and polymorphous spin special quasirandom structure calculations was supported by the U.S.National Science Foundation DMREF programthrough Grant No.DMREF-1921949;This work used resources of Stampede2 system at Texas Advanced Computing Center through allocation PHY180030 from the Advanced Cyberinfrastructure Coordination Ecosystem:Services&Support(ACCESS)program,which is supported by National Science Foundation grants#2138259,#2138286,#2138307,#2137603,and#2138296;The nudged elastic band simulation of the insulator-metal transition trajectory in this work were supported by the U.S.Department of Energy,Office of Science,Basic Energy Sciences,Materials Sciences and Engineering Division under Award#DE-SC0010467;This work also used resources from the National Energy Research Scientific Computing Center,which was supported by the Office of Science of the U.S.Department of Energy.

摘　　要：Transition metal d-electron oxides with an odd number of electrons per unit cell are expected to form metals with partially occupied energy bands,but exhibit in fact a range of behaviors,being either insulators,or metals,or having insulator-metal transitions.Traditional explanations involved predominantly electron-electron interactions in fixed structural symmetry.The present work focuses instead on the role of symmetry breaking local structural motifs.

关 键 词：BANDS INSULATOR instead 

分 类 号：G63[文化科学—教育学]