Level of theory study of magnetic resonance parameters of chalcogen XY− (X, Y = O, S and Se) defects in alkali halides
Literature Information
V. Van Speybroeck, E. Pauwels, H. Vrielinck, F. Callens, M. Waroquier
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.
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