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A CNDO calculation of electron and hole defects in a mixed halide alkaline earth crystal |
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| Authors: | R. C. Baetsold |
| Affiliation: | Corporate Research Laboratories, Eastman Kodak Company, Rochester, NY 14650, USA |
| 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 VK 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 VK 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 |
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