Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
We have applied the many-body ab initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure and the energetics of the oxygen vacancy, zinc interstitial, and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to …