The Interface between Gd and Monolayer MoS2: A First-Principles Study

Xuejing Zhang, Wenbo Mi, Xiaocha Wang, Yingchun Cheng, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

20 Scopus citations


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 μB). Gd therefore is an interesting candidate for spin injection into monolayer MoS2.
Original languageEnglish (US)
JournalScientific Reports
Issue number1
StatePublished - Dec 8 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The work was supported by the National Natural Science Foundation of China (51171126), the Key Project of the Natural Science Foundation of Tianjin City (12JCZDJC27100), the Program for New Century Excellent Talents in University (NCET-13-0409) and the Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry. Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).


Dive into the research topics of 'The Interface between Gd and Monolayer MoS2: A First-Principles Study'. Together they form a unique fingerprint.

Cite this