X- (X = O, S) ions in alkali halide lattices through density functional calculations. 1. Substitutional defect models

The Journal of Physical Chemistry. B
F StevensM Waroquier

Abstract

Monoatomic X- (X = O, S) chalcogen centers in MZ (M = Na, K, Rb and Z = Cl, Br, I) alkali halide lattices are investigated within the framework of density functional theory with the principal aim to establish defect models. In electron paramagnetic resonance (EPR) experiments, X- defects with tetragonal, orthorhombic, and monoclinic g-tensor symmetry have been observed. In this paper, models in which X- replaces a single halide ion, with a next nearest neighbor and a nearest neighbor halide vacancy, are validated for the X- centers with tetragonal and orthorhombic symmetry, respectively. As such defect models are extended, the ability to reproduce experimental data is a stringent test for various computational approaches. Cluster in vacuo and embedded cluster schemes are used to calculate energy and EPR parameters for the two vacancy configurations. The final assignment of a defect structure is based on the qualitative and quantitative reproduction of experimental g and (super)hyperfine tensors.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Jul 29, 1996·Physical Review Letters·C P EwelsP Deák
Jan 8, 2003·Journal of the American Chemical Society·Stefanie FoersterWolfgang Lubitz

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Citations

Jun 22, 2007·The Journal of Chemical Physics·A GhyselsM Waroquier
Apr 1, 2008·Journal of Chemical Theory and Computation·A GhyselsM Waroquier
Jul 10, 2007·The Journal of Physical Chemistry. a·Marcos C EstevesCarlos E Bielschowsky

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