Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2014

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

Résumé

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 quantum-chemical 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.

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hal-00968483 , version 1 (01-06-2022)

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Ferenc Karsai, Paul Tiwald, Robert Laskowski, Fabien Tran, David Koller, et al.. F center in lithium fluoride revisited : comparison of solid-state physics and quantum-chemistry approaches. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2014, 89, 125429, 12 p. ⟨10.1103/PhysRevB.89.125429⟩. ⟨hal-00968483⟩
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