Tailoring the structural and magnetic properties of Cu-doped ZnO by ±b c-axis pressure*
Gong Ji-Juna),b), Chen Ji-Peia), Zhang Feia), Wu Haoa), Qin Ming-Huia), Zeng Mina), Gao Xing-Sena)†, Liu Jun-Mingc)‡
       
The structure for the 32-atom supercell with two Cu atoms used in this calculation: (a) Wurtzite structure at zero pressure; (b) graphite-like structure ouccrs at 8 GPa. The numbers 0 to 5 represent the six possible sites for a Cu atom to substitute a Zn atom, in which we fix the first Cu atom on site 0, and place the other Cu atoms on the five possible Zn sites, producing five different configurations.