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- W2031495512 abstract "Abstract The CNDO method representing a large cluster embedded in the point charges of the surrounding lattice has been applied to trapped electron and hole species in BaFBr. F centers are more stable on the F - lattice site while V K or H centers are more stable on Br - lattice sites. The relative energy levels show the unpaired electron ∼ 1–2 eV above the valence band edge for V K and H centers and 5–6 eV above the valence band edge for F centers. The results are qualitatively in agreement with physical expectations in this system. Relative strengths and weaknesses of this type of calculation are" @default.
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- W2031495512 date "1987-01-01" @default.
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- W2031495512 title "A CNDO calculation of electron and hole defects in a mixed halide alkaline earth crystal" @default.
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- W2031495512 doi "https://doi.org/10.1016/0079-6816(87)90060-8" @default.
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