Reference : F center in lithium fluoride revisited: Comparison of solid-state physics and quantum...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/16782
F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches
English
Karsai, Ferenc [Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute of Materials Chemistry]
Tiwald, Paul [Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute for Theoretical Physics]
Laskowski, Robert [Institute of High performance Computing, Singapore / Vienna University of Technology]
Tran, Fabien [Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute of Materials Chemistry]
Koller, David [Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute of Materials Chemistry]
Graefe, Stefanie [Technische Universität Wien = Vienna University of Technology - TU Vienna, Institute for Therotical Physics / Friedrich-Schiller-University Jena, Institute of Physical Chemistry and Abbe Center of Photonics]
Burgdoerfer, Joachim [Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute for Therotical Physics]
Wirtz, Ludger mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Blaha, Peter [Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute of Materials Chemistry]
2014
Physical Review. B : Condensed Matter
American Institute of Physics
89
125429
Yes (verified by ORBilu)
International
0163-1829
1095-3795
New York
NY
[en] 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.
Fonds National de la Recherche - FnR
http://hdl.handle.net/10993/16782
10.1103/PhysRevB.89.125429
FnR ; FNR3987081 > Ludger Wirtz > TSDSN > Theoretical Spectroscopy of Defects in Semiconductors and Nanomaterials > 01/02/2013 > 31/01/2016 > 2012

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