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

Nirpendra Singh, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)23886-23890
Number of pages5
JournalACS Applied Materials & Interfaces
Volume8
Issue number36
DOIs
StatePublished - Aug 30 2016

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