The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the F-type quasicrystal

This paper presents a detailed density functional theory study of the 1/1 periodic approximant Zn-Mg-Hf crystal structure - 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. 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 non-trivial scattering mechanisms and subquadratic magnetoresistance. The study emphasizes the combined role of electronic sp-d hybridization, charge transfer, and multicenter bonds in stabiliziation of Zn-based periodic approximant crystal. The present findings can be extended to quasicrystalline phase.