The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the quasicrystal
Abstract This paper presents a detailed density functional theory study of the 1/1 periodic approximant Zn-Mg-Hf crystal structure, which is a close analog of the F-type Bergman-type quasicrystal. Two structural models, Bergman-like and Tsai-like, are examined to investigate their energetic stabilit...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-08-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-025-13835-1 |
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| author | Ireneusz Buganski Stanislav Vrtnik Radoslaw Strzalka Jože Luzar Janusz Wolny Nobuhisa Fujita |
| author_facet | Ireneusz Buganski Stanislav Vrtnik Radoslaw Strzalka Jože Luzar Janusz Wolny Nobuhisa Fujita |
| author_sort | Ireneusz Buganski |
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| description | Abstract This paper presents a detailed density functional theory study of the 1/1 periodic approximant Zn-Mg-Hf crystal structure, which is a close analog of the F-type Bergman-type quasicrystal. Two structural models, Bergman-like and Tsai-like, are examined to investigate their energetic stability, electronic structure, and transport properties. The Tsai-like model, characterized by additional multicenter bonds, higher Madelung stability and significant charge transfer, is found to be energetically more favorable by 10.9 meV per unit cell. Fermi surface nesting features may be related to quasicrystal stabilization mechanisms. Study utilizes Electron Localization Function, non-covalent bond analysis and Maximally Localized Wannier Functions. Experimental resistivity and magnetoresistance measurements confirm metallic behavior with nontrivial scattering mechanisms and subquadratic magnetoresistance. This study emphasizes the combined role of electronic sp-d hybridization, charge transfer, and multicenter bonds in the stabilization of Zn-based periodic approximant crystals. The present findings can be extended to the quasicrystalline phase. |
| format | Article |
| id | doaj-art-0ee5ae5451d345e9abcbab96c0b56a2a |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-0ee5ae5451d345e9abcbab96c0b56a2a2025-08-20T03:46:04ZengNature PortfolioScientific Reports2045-23222025-08-0115112210.1038/s41598-025-13835-1The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the quasicrystalIreneusz Buganski0Stanislav Vrtnik1Radoslaw Strzalka2Jože Luzar3Janusz Wolny4Nobuhisa Fujita5Faculty of Physics and Applied Computer Science, AGH University of KrakowJožef Stefan InstituteFaculty of Physics and Applied Computer Science, AGH University of KrakowJožef Stefan InstituteFaculty of Physics and Applied Computer Science, AGH University of KrakowInstitute of Multidisciplinary Research for Advanced Materials, Tohoku UniversityAbstract This paper presents a detailed density functional theory study of the 1/1 periodic approximant Zn-Mg-Hf crystal structure, which is a close analog of the F-type Bergman-type quasicrystal. Two structural models, Bergman-like and Tsai-like, are examined to investigate their energetic stability, electronic structure, and transport properties. The Tsai-like model, characterized by additional multicenter bonds, higher Madelung stability and significant charge transfer, is found to be energetically more favorable by 10.9 meV per unit cell. Fermi surface nesting features may be related to quasicrystal stabilization mechanisms. Study utilizes Electron Localization Function, non-covalent bond analysis and Maximally Localized Wannier Functions. Experimental resistivity and magnetoresistance measurements confirm metallic behavior with nontrivial scattering mechanisms and subquadratic magnetoresistance. This study emphasizes the combined role of electronic sp-d hybridization, charge transfer, and multicenter bonds in the stabilization of Zn-based periodic approximant crystals. The present findings can be extended to the quasicrystalline phase.https://doi.org/10.1038/s41598-025-13835-1 |
| spellingShingle | Ireneusz Buganski Stanislav Vrtnik Radoslaw Strzalka Jože Luzar Janusz Wolny Nobuhisa Fujita The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the quasicrystal Scientific Reports |
| title | The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the quasicrystal |
| title_full | The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the quasicrystal |
| title_fullStr | The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the quasicrystal |
| title_full_unstemmed | The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the quasicrystal |
| title_short | The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the quasicrystal |
| title_sort | electronic structure of 1 1 znmghf and its consequences for the electronic transport of the quasicrystal |
| url | https://doi.org/10.1038/s41598-025-13835-1 |
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