Article (Scientific journals)
F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches
Karsai, Ferenc; Tiwald, Paul; Laskowski, Robert et al.
2014In Physical Review. B, Condensed Matter, 89, p. 125429
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Abstract :
[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.
Disciplines :
Physics
Author, co-author :
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 ;  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
External co-authors :
yes
Language :
English
Title :
F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches
Publication date :
2014
Journal title :
Physical Review. B, Condensed Matter
ISSN :
1095-3795
Publisher :
American Institute of Physics, New York, United States - New York
Volume :
89
Pages :
125429
Peer reviewed :
Peer Reviewed verified by ORBi
FnR Project :
FNR3987081 - Theoretical Spectroscopy Of Defects In Semiconductors And Nanomaterials, 2012 (01/02/2013-31/01/2016) - Ludger Wirtz
Funders :
FNR - Fonds National de la Recherche [LU]
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