Chornodolskyy Y. Core-valence luminescence and energy structure parameters of wide-band-gap halide crystals

The calculation of electronic energy structure of CsCl, CsBr, KCaF3, RbCaF3, CsCaF3 and CsCaCl3 crystals using mixed basis method and pseudopotential method was performed. The energy structure parameters of core-valence luminescence of these crystals were determined. Some correlation between the partial density of the s-and d-states and the shape of core-valence luminescence spectra was noted. The accuracy of utilized methods for the calculation of the energy structure of wide-band-gap insulator crystals was analyzed. The investigation of intrinsic and impurity core-valence luminescence of AX and ABX3 (A = K, Rb, Cs; B = Ca; X = F, Cl, Br, I) crystals was performed. The similarity of intrinsic core-valence luminescence spectra of CsCaCl3 crystals with impurity core-valence luminescence spectra of CsCaCl3-Rb and CsCaCl3-K crystals was revealed. The migration of core holes from 3pK2+ to 4pRb+ for RbCaF3-K crystals was confirmed. The high sensitivity of luminescent methods for the detection of microphasesin CsI-CsCl system was demonstrated.