title: The interface between Gd and monolayer MoS2: a first-principles study.
abstract: 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 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 MoS2.
authors.affiliation: Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Faculty of Science, Tianjin University, Tianjin 300072, China.
authors.forename: Xuejing
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Faculty of Science, Tianjin University, Tianjin 300072, China.
authors.forename: Wenbo
authors.initials: W
authors.lastname: Mi
authors.affiliation: Tianjin Key Laboratory of Film Electronic &Communicate Devices, School of Electronics Information Engineering, Tianjin University of Technology, Tianjin 300191, China.
authors.forename: Xiaocha
authors.initials: X
authors.lastname: Wang
authors.affiliation: PSE Division, KAUST, Thuwal 23955-6900, Kingdom of Saudi Arabia.
authors.forename: Yingchun
authors.initials: Y
authors.lastname: Cheng
authors.affiliation: PSE Division, KAUST, Thuwal 23955-6900, Kingdom of Saudi Arabia.
authors.forename: Udo
authors.initials: U
authors.lastname: Schwingenschlögl