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In this paper we present the results of ab initio calculations of Ce 3+ impurity centres in CaF2 crystal. The cubic and tetragonal (interstitial fluorine compensated) configurations of centres were considered. The embedded cluster approach with polarizible crystalline lattice and CASSCF/CASPT2 methods were used to study the structural configurations and electronic properties of defects under consideration. Scalar relativistic corrections were taken into account at Douglas-Kroll-Hess level and spin-orbit effects were calculated with the RASSI approach. Calculated optical absorption spectra for cubic and tetragonal centres demonstrate good agreement with the experiment. Small symmetry breaking displacements of neighbouring ions were observed for cubic Ce 3+ centre ground state.

iop conference series. materials science and engineering

First-principles study of electronic structure of Ce<sup>3+</sup>centres in alkaline-earth fluorides including spin-orbit and scalar relativistic effects

First-principles study of electronic structure of Ce3+centres in alkaline-earth fluorides including spin-orbit and scalar relativistic effects

First-principles study of electronic structure of Ce³⁺centres in alkaline-earth fluorides including spin-orbit and scalar relativistic effects