Band-filling-controlled magnetism from transition metal intercalation in N1/3NbS2 revealed with first-principles calculations
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 accura...
| Main Authors: | , , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
American Physical Society
2023
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| _version_ | 1797111809061158912 |
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| author | Hawkhead, Z Hicken, TJ Bentley, NP Huddart, BH Clark, SJ Lancaster, T |
| author_facet | Hawkhead, Z Hicken, TJ Bentley, NP Huddart, BH Clark, SJ Lancaster, T |
| author_sort | Hawkhead, Z |
| collection | OXFORD |
| description | 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. |
| first_indexed | 2024-03-07T08:15:37Z |
| format | Journal article |
| id | oxford-uuid:6a90e20c-4a4b-4897-9e09-755d7ffa3d87 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T08:15:37Z |
| publishDate | 2023 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | oxford-uuid:6a90e20c-4a4b-4897-9e09-755d7ffa3d872023-12-22T06:47:44ZBand-filling-controlled magnetism from transition metal intercalation in N1/3NbS2 revealed with first-principles calculationsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:6a90e20c-4a4b-4897-9e09-755d7ffa3d87EnglishSymplectic ElementsAmerican Physical Society2023Hawkhead, ZHicken, TJBentley, NPHuddart, BHClark, SJLancaster, TWe 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. |
| spellingShingle | Hawkhead, Z Hicken, TJ Bentley, NP Huddart, BH Clark, SJ Lancaster, T Band-filling-controlled magnetism from transition metal intercalation in N1/3NbS2 revealed with first-principles calculations |
| title | Band-filling-controlled magnetism from transition metal intercalation in N1/3NbS2 revealed with first-principles calculations |
| title_full | Band-filling-controlled magnetism from transition metal intercalation in N1/3NbS2 revealed with first-principles calculations |
| title_fullStr | Band-filling-controlled magnetism from transition metal intercalation in N1/3NbS2 revealed with first-principles calculations |
| title_full_unstemmed | Band-filling-controlled magnetism from transition metal intercalation in N1/3NbS2 revealed with first-principles calculations |
| title_short | Band-filling-controlled magnetism from transition metal intercalation in N1/3NbS2 revealed with first-principles calculations |
| title_sort | band filling controlled magnetism from transition metal intercalation in n1 3nbs2 revealed with first principles calculations |
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