121 research outputs found
Magnetic interactions in intercalated transition metal dichalcogenides: a study based on ab initio model construction
Transition metal dichalcogenides (TMDs) are known to have a wide variety of
magnetic structures by hosting other transition metal atoms in the van der
Waals gaps. To understand the chemical trend of the magnetic properties of the
intercalated TMDs, we perform a systematic first-principles study for 48
compounds with different hosts, guests, and composition ratios. Starting with
calculations based on spin density functional theory, we derive classical spin
models by applying the Liechtenstein method to the ab initio Wannier-based
tight-binding model. We show that the calculated exchange couplings are overall
consistent with the experiments. In particular, when the composition rate is
1/3, the chemical trend can be understood in terms of the occupation of the
3d-orbital in the intercalated transition metal. The present results give us a
useful guiding principle to predict the magnetic structure of compounds that
are yet to be synthesized.Comment: 8 pages, 6 figure
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