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American Physical Society, Physical review B, 12(89)

DOI: 10.1103/physrevb.89.125429

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

Journal article published in 2014 by Ferenc Karsai, Paul Tiwald, Robert Laskowski, Fabien Tran, David Koller, Stefanie Gräfe, Joachim Burgdörfer, Ludger Wirtz ORCID, Peter Blaha ORCID
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This paper is available in a repository.

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Abstract

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.