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Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide
The vibrational and electronic properties of several basic radiation defects in potassium bromide are computed at the quantum mechanical level using a periodic supercell approach based on hybrid functionals, an all-electron Gaussian-type basis set, and the CRYSTALcomputer code. The exciton energy
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