Magnetic interactions in intercalated transition metal dichalcogenides: a study based on ab initio model construction

Abstract

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.

arXiv comment8 pages, 6 figures

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• Coexistence of Commensurate and Incommensurate Antiferromagnetic Groundstates in Co${}_x$NbSe${}_2$ Single Crystal
• Ferromagnetic state with large magnetic moments realized in epitaxially strained Sr3Ru2O7 films
• Discovery of Van Hove Singularities: Electronic Fingerprints of 3Q Magnetic Order in a van der Waals Quantum Magnet
• Correlation-driven origin of shallow electron pocket in Co${}_{1/3}$TaS${}_2$ revealed by ARPES and cluster perturbation theory
• Emergent 3D Fermiology and Magnetism in an Intercalated Van der Waals System