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Title
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Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers
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Author
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Abstract
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| Using first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among the 35 distinct TMD-dopant pairs: the non-magnetic (NM), the ferromagnetic with out-of-plane spin polarization (Z FM), the out-of-plane polarized clustered FMs (clustered Z FM), the in-plane polarized FMs (X-Y FM), and the anti-ferromagnetic (AFM) state. Ni and Ti dopants result in an NM state for all considered TMDs, while Cr dopants result in an anti-ferromagnetically ordered state for all the TMDs. Most remarkably, we find that Fe, Mn, Co, and V result in an FM ordered state for all the TMDs, except for MoTe2. Finally, we show that V-doped MoSe2 and WSe2, and Mn-doped MoS2, are the most suitable candidates for realizing a room-temperature FM at a 16-18% atomic substitution. |
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Language
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English
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Source (journal)
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npj 2D Materials and Applications / Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa (FCT NOVA)-European Materials Research Society (E-MRS)
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Publication
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Nature Publishing Group
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2021
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ISSN
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2397-7132
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DOI
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10.1038/S41699-021-00233-0
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Volume/pages
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5
:1
(2021)
, 7 p.
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Article Reference
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54
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ISI
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000650635200004
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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