| Naslov: | The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the quasicrystal |
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| Avtorji: | ID Buganski, Ireneusz (Avtor)
ID Vrtnik, Stanislav, Institut "Jožef Stefan" (Avtor)
ID Strzałka, R. (Avtor)
ID Luzar, Jože, Institut "Jožef Stefan" (Avtor)
ID Wolny, J. (Avtor)
ID Fujita, N. (Avtor) |
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| Datoteke: |  PDF - Predstavitvena datoteka, prenos (6,03 MB)
MD5: E47DD72042052B35145A1245F6D4A04A
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| Jezik: | Angleški jezik |
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| Tipologija: | 1.01 - Izvirni znanstveni članek |
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| Organizacija: |  IJS - Institut Jožef Stefan
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| Povzetek: | 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. |
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| Status publikacije: | Objavljeno |
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| Verzija publikacije: | Objavljena publikacija |
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| Poslano v recenzijo: | 29.05.2025 |
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| Datum sprejetja članka: | 28.07.2025 |
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| Datum objave: | 05.08.2025 |
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| Založnik: | Springer Nature |
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| Leto izida: | 2025 |
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| Številčenje: | Vol. 15, Art. 28609 |
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| Izvor: | Švica |
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| PID: | 20.500.12556/DiRROS-23337  |
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| UDK: | 539 |
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| ISSN pri članku: | 2045-2322 |
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| DOI: | 10.1038/s41598-025-13835-1 |
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| COBISS.SI-ID: | 245432835 |
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| Avtorske pravice: | © The Author(s) 2025. |
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| Datum objave v DiRROS: | 20.08.2025 |
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| Število ogledov: | 283 |
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| Število prenosov: | 105 |
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| Metapodatki: |    |
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