Reference : F center in lithium fluoride revisited: Comparison of solid-state physics and quantum...

	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Physics
	To cite this reference:	http://hdl.handle.net/10993/16782

Title :	F center in lithium fluoride revisited: Comparison of solid-state physics and quantum-chemistry approaches
Language :	English
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]
Publication date :	2014
Journal title :	Physical Review. B : Condensed Matter
Publisher :	American Institute of Physics
Volume :	89
Pages :	125429
Peer reviewed :	Yes (verified by ORBilu)
Audience :	International
ISSN :	0163-1829
e-ISSN :	1095-3795
City :	New York
Country :	NY
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.
Funders :	Fonds National de la Recherche - FnR
Permalink :	http://hdl.handle.net/10993/16782
DOI :	10.1103/PhysRevB.89.125429
FnR project :	FnR ; FNR3987081 > Ludger Wirtz > TSDSN > Theoretical Spectroscopy of Defects in Semiconductors and Nanomaterials > 01/02/2013 > 31/01/2016 > 2012

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