摘要
A stable and long-range antiferromagnetic(AFM)coupling without charge carrier mediators has been searched for a long time,but the existence of this kind of coupling is still lacking.Based on first principle calculations,we systematically study carrier free long-range AFM coupling in four transition metal chalcopyrite systems:ABTe2(A=Cu or Ag,B=Ga or In)in the dilute doping case.The AFM coupling is mainly due to the p-d coupling and electron redistribution along the interacting chains.The relatively small energy difference between p and d orbitals,as well as between dopants and atoms in the middle of the chain can enhance the stability of longrange AFM configurations.A multi-band Hubbard model is proposed to provide fundamental understanding of long-range AFM coupling.
基金
Supported by Chinese University of Hong Kong(CUHK)under Grant No.4053084
University Grants Committee of Hong Kong under Grant No.24300814
Start-Up Funding of CUHK。
