Hi, I want to calculate the transition level with Nitrogen doping in ZnO. For that, I have to calculate the total energy of the defect by substituting O by N in the neutral and single negative (1- ) charge states. I don't have much idea on how to proceed with the calculation of energy in different charge states. I think that in my scf calculation file, within the atomic species I have to use the atomic mass of Nitrogen itself and pseudopotential of oxygen in place of single negative N state. I am really confused as is this the right way for charged species or are there different pseudopotential for ions.Can anybody please guide me in doing so???
sincerely, Miss Kajal (UTA)(University of Delhi) Junior Research Fellow -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101016/43f236f2/attachment.htm
