The hyperfine coupling constants and electronic g-tensor were calculated for AsGa+ (antisite defect) in GaAs using saturated cluster models and the density functional theory. The calculated values for the EPR parameters revealed an excellent agreement with the experimental results. For the hyperfine calculation, the spin-polarization induced by the unpaired electron was evaluated in order to observe the contribution of each electron to this parameter.

DFT Calculation of EPR Parameters of Antisite Defect in Gallium Arsenide. M.C.Esteves, A.B.Rocha, N.V.Vugman, C.E.Bielschowsky: Chemical Physics Letters, 2008, 453[4-6], 188-91