First principles analysis on V3+ doped aluminum nitride

Using the spin density-functional-theory method and supercell approach we investigated the effect of vanadium doping on the magnetic and optical properties of aluminum nitride. The energy dependence of the imaginary part of the dielectric function and the absorption coefficient of vanadium doped AlN were calculated. The results showed the appearance of some new peaks and shoulders at various energies due to doping of vanadium. Also it was found that the total energy of the antiferromagnetic state was 64 meV higher than that of ferromagnetic state. The Curie temperature of V doped AlN was calculated based on the analysis of Cu doped AlN by Jia et al. (2007) [1] and found to be very high (>350 K). The magnetization was produced mainly due to the unpaired electrons in d-orbital of vanadium atom and the magnetic moment was found to be 2 μB for 6.25% V doped in a (2 × 2 × 2) supercell of AlN.