The Interface between Gd and Monolayer MoS(2): A First-Principles Study

We analyze the electronic structure of interfaces between two-, four- and six-layer Gd(0001) and monolayer MoS(2) by first-principles calculations. Strong chemical bonds shift the Fermi energy of MoS(2) upwards into the conduction band. At the surface and interface the Gd f states shift to lower ene...

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Autores principales: Zhang, Xuejing, Mi, Wenbo, Wang, Xiaocha, Cheng, Yingchun, Schwingenschlögl, Udo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2014
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4258683/
https://www.ncbi.nlm.nih.gov/pubmed/25482498
http://dx.doi.org/10.1038/srep07368
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author Zhang, Xuejing
Mi, Wenbo
Wang, Xiaocha
Cheng, Yingchun
Schwingenschlögl, Udo
author_facet Zhang, Xuejing
Mi, Wenbo
Wang, Xiaocha
Cheng, Yingchun
Schwingenschlögl, Udo
author_sort Zhang, Xuejing
collection PubMed
description We analyze the electronic structure of interfaces between two-, four- and six-layer Gd(0001) and monolayer MoS(2) by first-principles calculations. Strong chemical bonds shift the Fermi energy of MoS(2) upwards into the conduction band. At the surface and interface the Gd f states shift to lower energy and new surface/interface Gd d states appear at the Fermi energy, which are strongly hybridized with the Mo 4d states and thus lead to a high spin-polarization (ferromagnetically ordered Mo magnetic moments of 0.15 μ(B)). Gd therefore is an interesting candidate for spin injection into monolayer MoS(2).
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spelling pubmed-42586832014-12-15 The Interface between Gd and Monolayer MoS(2): A First-Principles Study Zhang, Xuejing Mi, Wenbo Wang, Xiaocha Cheng, Yingchun Schwingenschlögl, Udo Sci Rep Article We analyze the electronic structure of interfaces between two-, four- and six-layer Gd(0001) and monolayer MoS(2) by first-principles calculations. Strong chemical bonds shift the Fermi energy of MoS(2) upwards into the conduction band. At the surface and interface the Gd f states shift to lower energy and new surface/interface Gd d states appear at the Fermi energy, which are strongly hybridized with the Mo 4d states and thus lead to a high spin-polarization (ferromagnetically ordered Mo magnetic moments of 0.15 μ(B)). Gd therefore is an interesting candidate for spin injection into monolayer MoS(2). Nature Publishing Group 2014-12-08 /pmc/articles/PMC4258683/ /pubmed/25482498 http://dx.doi.org/10.1038/srep07368 Text en Copyright © 2014, Macmillan Publishers Limited. All rights reserved 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 in order to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Zhang, Xuejing
Mi, Wenbo
Wang, Xiaocha
Cheng, Yingchun
Schwingenschlögl, Udo
The Interface between Gd and Monolayer MoS(2): A First-Principles Study
title The Interface between Gd and Monolayer MoS(2): A First-Principles Study
title_full The Interface between Gd and Monolayer MoS(2): A First-Principles Study
title_fullStr The Interface between Gd and Monolayer MoS(2): A First-Principles Study
title_full_unstemmed The Interface between Gd and Monolayer MoS(2): A First-Principles Study
title_short The Interface between Gd and Monolayer MoS(2): A First-Principles Study
title_sort interface between gd and monolayer mos(2): a first-principles study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4258683/
https://www.ncbi.nlm.nih.gov/pubmed/25482498
http://dx.doi.org/10.1038/srep07368
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