Effects of nitrogen vacancies on transition-metal-doped GaN: an ab initio study

A study was conducted to explore the influences of N vacancies on the transition metal (Cr, Mn, Fe, Co, Ni, and Cu) doped GaN at the levels of the local spin density approximation (LSDA) and LSDA+U (Coulomb interaction). The findings for the magnetic moments of doped GaN with N vacancies which are insensitive to the distances between N vacancies and the doped transition metal ions could be used to elucidate the effects of N vacancies on the magnetic properties of the transition metal doped GaN.