First-principles calculations of the atomic and electronic structure of F centers in the bulk and on the (001) surface of SrTiO3
نویسندگان
چکیده
J. Carrasco,1 F. Illas,1,* N. Lopez,1 E. A. Kotomin,2,3 Yu. F. Zhukovskii,2 R. A. Evarestov,3,4 Yu. A. Mastrikov,3 S. Piskunov,2 and J. Maier3 1Departament de Química Física i Centre especial de Recerca en Química Teòrica, Universitat de Barcelona i Parc Científic de Barcelona, C/Martí i Franquès 1, E-08028 Barcelona, Spain 2Institute for Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga, Latvia 3Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany 4Department of Quantum Chemistry, St. Petersburg State University, Stary Peterhof, 198504 St. Petersburg 198904, Russia Received 10 June 2005; revised manuscript received 4 November 2005; published 10 February 2006
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