The formation energy of interstitial F (Fi) and antisite defect O F were calculated to be approximately 0.33 eV and 0.83 eV, suggesting that they might be the dominant defects in the CBOF material. The growth morphology was quantitatively analyzed using the Hartman–Perdok approach. Their formation energies and the equilibrium concentrations were also calculated by ab initio total energy calculations. Fifteen point defects including interstitial, vacancy, antisite, Frenkel, and Schottky of Ca, O, F, and B atoms in CBOF were thoroughly investigated as well as their effects on the optical absorption properties. Comprehensive ab initio electronic structure calculations were performed for a newly developed deep-ultraviolet (DUV) non-linear optical (NLO) crystal Ca 2B 10O 14F 6 (CBOF) using the first principle method.
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