Abstract
Extended-ion calculations have been performed in order to test the possibility of spontaneous off-center motion of excitons in BaFBr. The off-center motion is a mode of decay to F,H centers in the material. The lattice distortion energy is computed self-consistently with the extended-ion method. It is energetically favorable to form off-center excitons displaced roughly 2 a.u. along the molecular axis for fluorine and bromine centers. The fluorine center is stabilized most due to its low-energy F-center ground state.

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