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F center (an electron trapped in the fluorine vacancy) and R center (a defect composed of three F centers) in BaF 2 crystal, have been studied by using density functional theory (DFT) with hybrid exchange potentials, namely DFT-B3PW. Our calculations show that the F-center transfer barrier is equal to 1.83eV. During the F-center transfer, the trapped electron is more delocalized than that...
In an ab initio study of vacancies in the alkaline earth fluoride SrF2 we calculated the electronic bulk properties of perfect SrF2 crystals and with F- and M-centers. By means of the hybrid B3PW method, in which Hartree–Fock exchange is mixed with density functional theory exchange functionals, using Becke’s three-parameter method, combined with the non-local correlation functionals by Perdew and...
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