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

Nirpendra Singh; Udo Schwingenschlögl

doi:10.1021/acsami.6b05670

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

Nirpendra Singh, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

26 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 language	English (US)
Pages (from-to)	23886-23890
Number of pages	5
Journal	ACS Applied Materials & Interfaces
Volume	8
Issue number	36
DOIs	https://doi.org/10.1021/acsami.6b05670
State	Published - Aug 30 2016

Bibliographical note

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.

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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.",

author = "Nirpendra Singh and Udo Schwingenschl{\"o}gl",

note = "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.",

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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.

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UR - http://pubs.acs.org/doi/full/10.1021/acsami.6b05670

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JO - ACS Applied Materials & Interfaces

JF - ACS Applied Materials & Interfaces

IS - 36

ER -

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

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