Level of theory study of magnetic resonance parameters of chalcogen XY- (X, Y = O, S and Se) defects in alkali halides.
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.
Stevens
F
F
Laboratory of Theoretical Physics, Ghent University, Proeftuinstraat 86, B-9000 Ghent, Belgium.
Van Speybroeck
V
V
Pauwels
E
E
Vrielinck
H
H
Callens
F
F
Waroquier
M
M
D018011:Chalcogens / Q000737:chemistry*; D002712:Chlorides / Q000737:chemistry; D004578:Electron Spin Resonance Spectroscopy / Q000379:methods; D008958:Models, Molecular; D011188:Potassium; D011189:Potassium Chloride / Q000737:chemistry; D012413:Rubidium / Q000737:chemistry; D012964:Sodium; D012965:Sodium Chloride / Q000737:chemistry
D018011:Chalcogens; D002712:Chlorides; D012965:Sodium Chloride; D011189:Potassium Chloride; D012964:Sodium; D012413:Rubidium; C032710:rubidium chloride; D011188:Potassium