Ab Initio Study on the Vibrational and Electronic Properties of Radiation-Induced Defects in Potassium Bromide
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DOI: 10.3390/cryst14020161
Abstract: 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… read more here.
Keywords: defects potassium; electronic properties; radiation; initio study ... See more keywords