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(abstract)M-doped CoSb3 and related compound thin films (M = Sc, Ti, V, and Mn) have been calculated in order to investigate their electronic and magnetic properties by using the total energy calculation method. All calculated thin films are free-standing in the supercell and their internal structures are fully relaxed. A vacuum region and slab as a thin film were periodically repeated in the supercell. We considered symmetric and unusual slab structures. Various dopants (Sc, Ti, V, and Mn) are considered in order to search novel electronic and magnetic properties and to compare them with each other. We have found various magnetic properties. Although V and Mn dopants have large magnetic moments, those of Sc and Ti dopants are quite small with the exception of one Ti doped case. One of the magnetic states in the Ti-doped unusual thin films is antiferromagnetic. As a result of calculations, total magnetic moments of thin films and the magnetic moment of Mn dopant are enhanced in the unusual thin film case. Most thin films calculated in the present work have ferromagnetic (FM) properties. The total energies of the FM thin films are lower than those of the nonmagnetic thin films with the exception of Sc- and Ti-doped cases. The magnetic properties generated by the dopants depend on their atomic kinds and positions.
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Creative Commons BY-NC-ND Attribution-NonCommercial-NoDerivs 4.0 International
This is the Accepted Manuscript version of an article accepted for publication in Japanese Journal of Applied Physics. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.35848/1347-4065/add0bc.
Keyword: CoSb{$_3$}, transition metal dopant, thin film, nanostructure, first-principles
Date published: 2025-05-01
Publisher: IOP Publishing
Journal:
- Japanese Journal of Applied Physics (ISSN: 00214922) vol. 64 issue. 5 05SP23
Funding:
- 国立研究開発法人科学技術振興機構 JPMJMI19A1 (未来社会創造事業 大規模プロジェクト型 技術テーマ「センサ用独立電源として活用可能な革新的熱電変換技術」 磁性を活用した革新的熱電材料・デバイスの開発)
Manuscript type: Author's version (Accepted manuscript)
MDR DOI: https://doi.org/10.48505/nims.5565
First published URL: https://doi.org/10.35848/1347-4065/add0bc
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Updated at: 2026-02-14 21:41:58 +0900
Published on MDR: 2026-05-16 08:24:58 +0900