References of "Tran, Fabien"
     in
Bookmark and Share    
Full Text
Peer Reviewed
See detailF center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches
Karsai, Ferenc; Tiwald, Paul; Laskowski, Robert 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: 188 (7 UL)