Publications
H enhancement of N vacancy migration in GaN
We have used density functional theory to investigate diffusion of VN+ in the presence of H+. Optimal migration pathways were determined using the climbing image nudged elastic band and directed dimer methods. Our calculations indicate that the rate-limiting barrier for VN+ migration will be reduced by 0.58 eV by interplay with H+, which will enhance migration by more than an order of magnitude at typical GaN growth temperatures. © 2005 American Institute of Physics.