F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches

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 ▲]