Structural relaxation
The structure after relaxation has a lattice constant equal to 14.3185 Å for B1 and 14.3004 Å for T1. This value is almost 5% greater than the experimentally determined value 13.6740 . With the GGA, the overestimation of…
The electronic structure of 1/1 ZnMgHf and its consequences for the electronic transport of the quasicrystal
