Band-filling-controlled magnetism from transition metal intercalation in N_1/3NbS₂ revealed with first-principles calculations

2023/05/15 by Z. Hawkhead, Hawkhead, Z., T. J. Hicken +9 · 3 citations
Materials Science · #2D Materials and Applications #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Iron-based superconductors research #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.2305.08743

openalex publication_date 2023/05/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We present a first-principles study of the effect of 3d transition metal intercalation on the magnetic properties of the 2H-NbS₂ system, using spin-resolved density functional theory calculations to investigate the electronic structure of N_1/3NbS₂ (N = Ti, V, Cr, Mn, Fe, Co, Ni). We are able to accurately determine the magnetic moments and crystal field splitting, and find that the magnetic properties of the materials are determined by a mechanism based on filling rigid bands with electrons from the intercalant. We predict the dominant magnetic interaction of these materials by considering Fermi surface nesting, finding agreement with experiment where data are available.

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• Magnetism in M_1/3NbS₂ (M = Fe, V, Mn): insight into intercalated transition-metal dichalcogenides using μSR

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