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.
Bugański et al. (Tue,) studied this question.