Journal article
Band-filling-controlled magnetism from transition metal intercalation in N1/3NbS2 revealed with first-principles calculations
- 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 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 topology, finding agreement with experiment where data are available.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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(Preview, Version of record, pdf, 1.6MB, Terms of use)
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- Publisher copy:
- 10.1103/PhysRevMaterials.7.114002
Authors
- Publisher:
- American Physical Society
- Journal:
- Physical Review Materials More from this journal
- Volume:
- 7
- Issue:
- 11
- Article number:
- 114002
- Publication date:
- 2023-11-06
- Acceptance date:
- 2023-10-10
- DOI:
- EISSN:
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2475-9953
- Language:
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English
- Keywords:
- Pubs id:
-
1574785
- Local pid:
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pubs:1574785
- Deposit date:
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2023-12-19
Terms of use
- Copyright holder:
- Hawkhead et al.
- Copyright date:
- 2023
- Rights statement:
- Copyright © 2023 The Author(s). Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.
- Licence:
- CC Attribution (CC BY)
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