![]() ; ; et al in Physical Review. B, Condensed Matter (2014), 89 We revisit the theoretical description of the F color center in lithium fluoride employing advanced complementary ab initio techniques.We compare the results from periodic supercell calculations involving ... [more ▼] We revisit the theoretical description of the F color center in lithium fluoride employing advanced complementary ab initio techniques.We compare the results from periodic supercell calculations involving density-functional theory (DFT) and post-DFT techniques with those from the embedded-cluster approach involving quantumchemical many-electron wave-function techniques. These alternative approaches yield results in good agreement with each other and with the experimental data provided that correlation effects are properly taken into account. [less ▲] Detailed reference viewed: 226 (8 UL) |
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