Abstract
Abstract Density of states and energy levels for BaF2:Sm2+ are calculated self-consistently, using both one-electron local density discrete variational non-relativistic Hartree-Fock-Slater (HFS) and relativistic Dirac-Slater (DS) cluster models. The finite clusters calculated include SmF8 and SmF8Ba12 for BaF2:Sm2+, which are embedded in a crystal environment. The spin-orbit coupling parameter ζ4f derived from the DS model is equal to 1247 cm−1. The energy gap derived from the HFS model with SmF8Ba12 clusters embedded in the crystal is 9.56 eV, which is near the experimental results.
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