The Effect of N Vacancy on GaN Doped by Fe

Abstract

Using general graduated approximation (GGA) of the ab-initio based on density functional theory (DFT), three models of possible double Fe doping GaN and three models of possible N vacancy and double Fe codoping GaN were calculated. The results show that in the three models of double Fe doping GaN, the energies of antiferromagnetism (AFM) are lower than the ones of ferromagnetism (FM), which shows that the ground state of Fe doping GaN will be AFM, this agrees on the conclusion of literature [15]. After adding vacancies 2 and 3 respectively, we found a ferrimagnetic (FIM) ground state. But after adding vacancy 1, the ground state was still AFM.