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 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 measurem

SUBMITTER: Buganski I 

PROVIDER: S-EPMC12325726 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature