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.

8 pages, 6 figures

References in corpus (10)

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• Electronic and magnetic properties of the 2H-NbS${}_2$ intercalated by 3d transition metal atoms
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• Role of intercalated Cobalt in the electronic structure of Co${}_{1/3}$NbS${}_2$
• Benchmark for Ab Initio Prediction of Magnetic Structures based on Cluster-Multipole Theory
• First-principles study of magnetic states and the anomalous Hall conductivity of $M$Nb${}_3$S${}_6$ ($M$=Co, Fe, Mn, and Ni)
• Non-uniform doping across the Fermi surface of NbS${}_2$ intercalates

Cited by in corpus (8)

• Altermagnetism in the layered intercalated transition metal dichalcogenide CoNb${}_4$Se${}_8$
• Symmetry analysis with spin crystallographic groups: Disentangling effects free of spin-orbit coupling in emergent electromagnetism
• Itinerant A-type Antiferromagnetic Order in Co${}_{0.25}$TaSe${}_2$
• 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