Density functional theory investigation of S2− in KCl: evidence for the existence of a di-vacancy site
Author:
Publisher
Elsevier BV
Subject
Materials Chemistry,Condensed Matter Physics,General Chemistry
Reference18 articles.
1. Elektronenspin-Resonanz in Alkalihalogenid-Kristallen mit Schwefel- und Selenzus�tzen
2. Paramagnetic-Resonance Spectra ofS−Trapped in Alkali Halide Crystals
3. ESR of new sulphur centres in NaCl
4. ESR of a New Sulphur Centre in KCl
5. Paramagnetic Resonance of Oxygen in Alkali Halides
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1. Assessment of Periodic and Cluster-in-Vacuo Models for First Principles Calculation of EPR Parameters of Paramagnetic Defects in Crystals: Rh2+Defects in NaCl as Case Study;The Journal of Physical Chemistry A;2011-03-10
2. First-principles calculation of parameters of electron paramagnetic resonance spectroscopy in solids;Magnetic Resonance in Chemistry;2010-09-05
3. X- (X = O, S, Se) Ions in Alkali Halide Lattices through Density Functional Calculations. 2. Interstitial Defect Models;The Journal of Physical Chemistry B;2006-04-01
4. X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models;The Journal of Physical Chemistry B;2006-04-01
5. Level of theory study of magnetic resonance parameters of chalcogen XY−(X, Y = O, S and Se) defects in alkali halides;Phys. Chem. Chem. Phys.;2005
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