20.500.12556/DiRROS-23337 The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the quasicrystal 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. kristalne strukture kvazi kristali energetska stabilnost true false false Springer Nature Švica Angleški jezik Slovenski jezik © The Author(s) 2025. Neznano 2025-08-20 08:31:15 2025-08-20 08:31:16 2025-10-24 03:54:08 0000-00-00 00:00:00 2025 0 0 Art. 28609 Vol. 15 2025 0000-00-00 Zaloznikova Objavljeno NiDoloceno 2025-05-29 2025-07-28 2025-08-05 539 2045-2322 10.1038/s41598-025-13835-1 245432835 RAZ_Buganski_Ireneusz_2025.pdf RAZ_Buganski_Ireneusz_2025.pdf 1 E47DD72042052B35145A1245F6D4A04A 1288610617a0c525d35a62a6c5c1b51195df5b787e28659f3dc13e96a84ae9cd ec1baca9-7d8f-11f0-9bb7-001a4af901a5 https://dirros.openscience.si/Dokument.php?lang=slv&id=34476 Institut Jožef Stefan 0 0 0