Fig. 5: Embedded cluster calculations.
From: Broadband infrared LEDs based on europium-to-terbium charge transfer luminescence
Graphical representation of the simulated system and how it is divided in the (LnS6M6)2+/3+ (M = Ca, Sr and Ln = Eu, Tb) cluster, which is treated at the highest level of theory (right), subject to the embedding potential composed of the full-ion ab initio model potentials (AIMP) of the 316 ions in the next four coordination shells (middle) and 24,389 point charges at the crystal lattice sites (left). The indicated distances are for CaS and are slightly larger for SrS.
