文章基本信息

标题：The Interface between Gd and Monolayer MoS₂: A First-Principles Study
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作者：Xuejing Zhang ; Wenbo Mi ; Xiaocha Wang 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2014
卷号：4
DOI：10.1038/srep07368
出版社：Springer Nature
摘要：We analyze the electronic structure of interfaces between two-, four- and six-layer Gd(0001) and monolayer MoS₂ by first-principles calculations. Strong chemical bonds shift the Fermi energy of MoS₂ 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 4 d 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 MoS₂.