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Band-filling-controlled magnetism from transition metal intercalation in N1/3NbS2 revealed with first-principles calculations [dataset] Open Access

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 N1/3NbS2 (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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Dataset

Contributors

Creator: Hawkhead, Z ¹
Lancaster, Tom ¹
Hicken, Thomas ²
Clark, Stewart ¹
Bentley, Nathan ¹
Huddart, Benjamin ³

¹ Durham University
² Durham University, Royal Holloway University, Paul Scherrer Institut
³ Durham University, University of Oxford

Funder

Engineering and Physical Sciences Research Council

Research methods

Other description

Keyword

Band structure
Density of states
CASTEP files

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Identifier

ark:/32150/r19s1616247
doi:10.15128/r19s1616247

Rights

Creative Commons Attribution 4.0 International (CC BY)

Publisher

Durham University

Date Created

File Details

Depositor

Z.Z. Hawkhead

Date Uploaded

17 October 2023, 15:10:31

Date Modified

26 October 2023, 13:10:52

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File format: zip (ZIP Format)

Mime type: application/zip

File size: 450207626

Last modified: 2023:10:26 11:27:43+01:00

Filename: HawkheadResearchData.zip

Original checksum: 834cc0c82dc2ab530261bfe8c2285155