Tuned hybrid-functional calculations reproduce the optical absorption and emission of most LiF vacancy color centers to about 100 nm, with per-defect Koopmans parameter sets and a triplet-state assignment for F3- and F3+ emission.
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First-principles Spin and Optical Properties of Vacancy Clusters in Lithium Fluoride
Tuned hybrid-functional calculations reproduce the optical absorption and emission of most LiF vacancy color centers to about 100 nm, with per-defect Koopmans parameter sets and a triplet-state assignment for F3- and F3+ emission.