Extended Moment Formation in Monolayer WS2 Doped with 3d Transition-Metals

ACS Appl. Mater. Interfaces 8, 36, 23886–23890 (2016) 

First-principles calculations with onsite Coulomb interaction and spin–orbit coupling are used to investigate the electronic structure of monolayer WS2 doped substitutionally with 3d transition-metals. While neither W vacancies nor strain induce spin polarization, we demonstrate an unprecedented tendency to extended moment formation under doping. The extended magnetic moments are characterized by dopant-specific spin density patterns with rich structural features involving the nearest neighbor W and S atoms.