[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.
Disciplines :
Physics
Author, co-author :
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 ; University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
External co-authors :
yes
Title :
Ab initio perspective on the Mollwo-Ivey relation for F centers in alkali halides
Publication date :
2015
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1550-235X
Publisher :
American Physical Society, Woodbury, United States - New York
Volume :
92
Pages :
144107
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] FWF - Austrian Science Fund [AT]