X- (X = O, S) Ions in Alkali Halide Lattices through Density Functional Calculations. 1. Substitutional Defect Models
Author:
Affiliation:
1. Department of Solid State Sciences, Ghent University, Krijgslaan 281-S1, B-9000 Ghent, Belgium, and Center for Molecular Modeling, Laboratory of Theoretical Physics, Ghent University, Proeftuinstraat 86, B-9000 Ghent, Belgium
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp057008l
Reference65 articles.
1. Time-resolving experiments on Dicke superfluorescence ofO2−centers in KCl. Two-color superfluorescence
2. Rotronic Jahn-Teller effect for diatomic molecular impurities at cubic sites in ionic crystals
3. Abinitiostudy of the electronic states of O−2invacuoand in simulated ionic solids
4. First-principles study on the energetics and vibrational properties of theS2−impurity in alkali-halide crystals
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