title: Extended Moment Formation in Monolayer WS2 Doped with 3d Transition-Metals.
abstract: 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.
authors: King Abdullah University of Science and Technology (KAUST) , Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
authors: Nirpendra
authors: N
authors: Singh
authors: King Abdullah University of Science and Technology (KAUST) , Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
authors: Udo
authors: U
authors: Schwingenschlögl
keywords: doping; extended moment; magnetism; monolayer; transition-metal dichalcogenide