Level of theory study of magnetic resonance parameters of chalcogen XY− (X, Y = O, S and Se) defects in alkali halides

F. Stevens, V. Van Speybroeck, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier
Physical Chemistry Chemical Physics (PCCP)
7 (2), 240-249


An extensive level of theory study is performed on diatomic chalcogen defects in alkali halide lattices by density functional theory methods. A variety of exchange correlation functionals and basis sets are used for the calculation of electron paramagnetic resonance (EPR) parameters of XY− (X, Y = O, S, Se) molecular ions doped in MZ (M = Na, K, Rb and Z = Cl, Br, I) lattices. Various factors contribute to the EPR values, such as geometrical effects, the choice of basis set and functional form. A sensitivity analysis is made by comparing experimental and theoretical magnetic resonance data. A flow scheme is proposed for obtaining the best agreement between experimental and calculated g-values for chalcogen defects in alkali halides.