Reference : Ab initio perspective on the Mollwo-Ivey relation for F centers in alkali halides
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/24738
Ab initio perspective on the Mollwo-Ivey relation for F centers in alkali halides
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Tiwald, Paul [Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute for Theoretical Physics, Wiedner Hauptstr 8-10, A-1040 Vienna, Austria]
Karsai, Ferenc [Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria]
Laskowski, Robert [Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria > > ; A*STAR > Institute of High Performance Computing, 1 Fusionopolis Way, # 16-16, Connexis, Singapore 138632]
Stefanie, Graefe [Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute for Theoretical Physics, Wiedner Hauptstraße 8-10, A-1040 Vienna, Austria > > ; Friedrich-Schiller-University Jena > Institute of Physical Chemistry and Abbe Center of Photonics, Helmholtzweg 4, D-07743 Jena, Germany]
Blaha, Peter [Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria]
Burgdoerfer, Joachim [Technische Universität Wien = Vienna University of Technology - TU Vienna > Institute for Theoretical Physics, Wiedner Hauptstraße 8-10, A-1040 Vienna, Austria]
Wirtz, Ludger mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit]
2015
Physical Review. B: Condensed Matter and Materials Physics
American Physical Society
92
144107
Yes (verified by ORBilu)
International
1098-0121
1550-235X
Woodbury
NY
[en] Mollwoy-Ivey ; absorption ; energies
[en] We revisit the well-known Mollwo-Ivey relation that describes the ``universal'' dependence of the absorption energies of F-type color centers on the lattice constant a of alkali-halide crystals, E-abs proportional to a(-n). We perform both state-of-the-art ab initio quantum chemistry and post-DFT calculations of F-center absorption spectra. By ``tuning'' independently the lattice constant and the atomic species we show that the scaling with the lattice constant alone 2 in agreement with the ``particle-in-the-box'' model. Keeping the lattice constant fixed and changing the atomic species enables us to quantify the ion-size effects which are shown to be responsible for the exponent n approximate to 1.8.
Fonds National de la Recherche - FnR ; Austrian Science Fund FWF
Researchers ; Professionals ; Students
http://hdl.handle.net/10993/24738
10.1103/PhysRevB.92.144107
Article
FnR ; FNR3987081 > Ludger Wirtz > TSDSN > Theoretical Spectroscopy of Defects in Semiconductors and Nanomaterials > 01/02/2013 > 31/01/2016 > 2012

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