Spin-orbital effects in metal-dichalcogenide semiconducting monolayers
Metal-dioxide & metal-dichalcogenide monolayers are studied by means of Density Functional Theory. For an accurate reproduction of the electronic structure of transition metal systems, the spin orbit interaction is considered by using fully relativistic pseudopotentials (FRUP). The electronic an...
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Nature Publishing Group
2016
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4837337/ |
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pubmed-48373372016-04-27 Spin-orbital effects in metal-dichalcogenide semiconducting monolayers Reyes-Retana, J. A. Cervantes-Sodi, F. Article Metal-dioxide & metal-dichalcogenide monolayers are studied by means of Density Functional Theory. For an accurate reproduction of the electronic structure of transition metal systems, the spin orbit interaction is considered by using fully relativistic pseudopotentials (FRUP). The electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo & W and X = O, S, Se & Te) were obtained with FRUP, compared with the scalar relativistic pseudopotentials (SRUP) and with the available experimental results. Among the differences between FRUP and SRUP calculations are giant splittings of the valence band, substantial band gap reductions and semiconductor to metal or non-magnetic to magnetic “transitions”. MoO2, MoS2, MoSe2, MoTe2, WO2, WS2 and WSe2 are proposed as candidates for spintronics, while CrTe2, with μ ~ 1.59 μB, is a magnetic metal to be experimentally explored. Nature Publishing Group 2016-04-20 /pmc/articles/PMC4837337/ /pubmed/27094967 http://dx.doi.org/10.1038/srep24093 Text en Copyright © 2016, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
| repository_type |
Open Access Journal |
| institution_category |
Foreign Institution |
| institution |
US National Center for Biotechnology Information |
| building |
NCBI PubMed |
| collection |
Online Access |
| language |
English |
| format |
Online |
| author |
Reyes-Retana, J. A. Cervantes-Sodi, F. |
| spellingShingle |
Reyes-Retana, J. A. Cervantes-Sodi, F. Spin-orbital effects in metal-dichalcogenide semiconducting monolayers |
| author_facet |
Reyes-Retana, J. A. Cervantes-Sodi, F. |
| author_sort |
Reyes-Retana, J. A. |
| title |
Spin-orbital effects in metal-dichalcogenide semiconducting monolayers |
| title_short |
Spin-orbital effects in metal-dichalcogenide semiconducting monolayers |
| title_full |
Spin-orbital effects in metal-dichalcogenide semiconducting monolayers |
| title_fullStr |
Spin-orbital effects in metal-dichalcogenide semiconducting monolayers |
| title_full_unstemmed |
Spin-orbital effects in metal-dichalcogenide semiconducting monolayers |
| title_sort |
spin-orbital effects in metal-dichalcogenide semiconducting monolayers |
| description |
Metal-dioxide & metal-dichalcogenide monolayers are studied by means of Density Functional Theory. For an accurate reproduction of the electronic structure of transition metal systems, the spin orbit interaction is considered by using fully relativistic pseudopotentials (FRUP). The electronic and spin properties of MX2 (M = Sc, Cr, Mn, Ni, Mo & W and X = O, S, Se & Te) were obtained with FRUP, compared with the scalar relativistic pseudopotentials (SRUP) and with the available experimental results. Among the differences between FRUP and SRUP calculations are giant splittings of the valence band, substantial band gap reductions and semiconductor to metal or non-magnetic to magnetic “transitions”. MoO2, MoS2, MoSe2, MoTe2, WO2, WS2 and WSe2 are proposed as candidates for spintronics, while CrTe2, with μ ~ 1.59 μB, is a magnetic metal to be experimentally explored. |
| publisher |
Nature Publishing Group |
| publishDate |
2016 |
| url |
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4837337/ |
| _version_ |
1613568193854439424 |