期刊
PHYSICAL REVIEW B
卷 88, 期 14, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.144409
关键词
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资金
- Materials Sciences and Engineering Division, Office of Basic Energy Sciences (BES), US Department of Energy (DOE)
- Laboratory Directed Research and Development Program of Oak Ridge National Laboratory
- Oak Ridge National Laboratory's Shared Research Equipment (ShaRE) User Facility Program
- BES US DOE
- Office of Science of the US DOE [DE-AC02-05CH11231]
We report an investigation of long-range ferromagnetic (FM) ordering in Mn-doped MoS2, MoSe2, MoTe2, and WS2 for Mn concentration less than 5% using density functional theory calculations. The long-range ferromagnetism of Mn spins is mediated by an antiferromagnetic (AFM) exchange between the localized Mn d states and the delocalized p states of the S, Se, and Te atoms. In contrast, transition metals like Fe, Co, and Ni show a FM exchange with the S, Se, and Te atoms, which results in a very weak FM (even slightly AFM) coupling for transition-metal defects with large separations. The Mn substitution at Mo or W sites is energetically favorable, thus making the Mn-doped dichalcogenides promising candidates for two-dimensional dilute magnetic semiconductors.
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