[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