TY - JOUR
T1 - Extended Moment Formation in Monolayer WS2 Doped with 3d Transition-Metals
AU - Singh, Nirpendra
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The 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.
PY - 2016/8/30
Y1 - 2016/8/30
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/622403
UR - http://pubs.acs.org/doi/full/10.1021/acsami.6b05670
UR - http://www.scopus.com/inward/record.url?scp=84987898743&partnerID=8YFLogxK
U2 - 10.1021/acsami.6b05670
DO - 10.1021/acsami.6b05670
M3 - Article
C2 - 27571717
SN - 1944-8244
VL - 8
SP - 23886
EP - 23890
JO - ACS Applied Materials & Interfaces
JF - ACS Applied Materials & Interfaces
IS - 36
ER -