Journal of Physical Studies 11(4), 421–426 (2007) DOI: https://doi.org/10.30970/jps.11.421 ELECTRONIC ENERGY STRUCTURE AND CORE-VALENCE LUMINESCENCE OF ABX3 (A = K, Rb, Cs; B = Ca; X = F) CRYSTALS Y. Chornodolskyy{1}, S. Syrotyuk{2}, G. Stryganyuk{1,3}, A. Voloshinovskii{1}, P. Rodnyi{4} {1}Ivan Franko National University of Lviv, 8 Kyryla i Mefodiya St., Lviv, UA–79005, Ukraine, {2}National University ‟Lviv Polytechnic”, 12, S. Bandera St., Lviv, UA–79013, Ukraine, {3}HASYLAB at DESY, 85 Notkestr., Hamburg, DE–22607, Germany, {4}St. Petersburg State Politechnical University, 29, Polytekhnicheskaya St., Petersburg, RU–195251, Russia

The electronic energy structure calculation for KCaF$_{3}$, RbCaF$_{3}$ and CsCaF$_{3}$ crystals was performed by the pseudopotential method taking into account the gradient corrections for the exchange-correlation energy. A comparison of calculated energy parameters (energy bandgap, valence band width, etc.) with the corresponding experimental results obtained from the analysis of core-valence luminescence spectra was made for these crystals. The accuracy of this method was analyzed for the energy structure calculation of wide bandgap insulator crystals. Some correlation was noted between the form of core-valence luminescence spectra and partial density of the $s$- and $d$-states.

PACS number(s): 78.40.Ha, 78.55.Fv, 78.20.Bh

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