Ab-initio description of heterostructural alloys: Thermodynamic and structural properties of Mg_x Zn_{1-x} O and Cd_x Zn_{1-x} O

A. Schleife, M. Eisenacher, C. Rödl +3

Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite…