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 ![]() | |
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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