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Qi Li, R. T. Williams and Daniel Åberg First principles calculations and experiment predictions for iodine vacancy centers in SrI2 physica status solidi (b) 250

Version of Record online: 11 JAN 2013 | DOI: 10.1002/pssb.201200503

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Qi Li et al. present the electronic structure, lattice relaxation, and formation energies of iodine vacancy defects in SrI2 for the one-electron, two-electron, and ionized charge states. The authors use a local generalized gradient approximation as well as non-local hybrid functionals within the framework of density functional theory, as it is commonly accepted that the latter can improve accuracy of the band gap and hence relevant energy levels. Using the parameters that are calculable from first principles in SrI2 as a starting point, the authors incorporate available experimental data and adaptations of simple models to predict a range of results that can help guide or interpret future experiments such as absorption energy, configuration coordinate curves, vibrational lineshape, thermal trap depth, and Mollwo–Ivey comparison to alkaline-earth fluorides.

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