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   Ab initio perspective on the Mollwo-Ivey relation for F centers in alkali halides; ; et al in Physical Review. B, Condensed Matter and Materials Physics (2015), 92 We revisit the well-known Mollwo-Ivey relation that describes the ``universal'' dependence of the absorption energies of F-type color centers on the lattice constant a of alkali-halide crystals, E-abs ... [more ▼] We revisit the well-known Mollwo-Ivey relation that describes the ``universal'' dependence of the absorption energies of F-type color centers on the lattice constant a of alkali-halide crystals, E-abs proportional to a(-n). We perform both state-of-the-art ab initio quantum chemistry and post-DFT calculations of F-center absorption spectra. By ``tuning'' independently the lattice constant and the atomic species we show that the scaling with the lattice constant alone 2 in agreement with the ``particle-in-the-box'' model. Keeping the lattice constant fixed and changing the atomic species enables us to quantify the ion-size effects which are shown to be responsible for the exponent n approximate to 1.8. [less ▲] Detailed reference viewed: 104 (3 UL)F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches; ; 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: 227 (8 UL) |
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