Extended Moment Formation in Monolayer WS2 Doped with 3d Transition-Metals
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2016-08-30
Print Publication Date2016-09-14
Permanent link to this recordhttp://hdl.handle.net/10754/622403
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AbstractFirst-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.
CitationSingh N, Schwingenschlögl U (2016) Extended Moment Formation in Monolayer WS2Doped with 3d Transition-Metals. ACS Applied Materials & Interfaces 8: 23886–23890. Available: http://dx.doi.org/10.1021/acsami.6b05670.
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We thank B. Amin for fruitful discussions.
PublisherAmerican Chemical Society (ACS)
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