The use of molecular dynamics to simulate the temperature dependence of the calculated absorption spectrum for Nd3+ :YAG

Full text: We have previously shown that the use of molecular dynamics (MD) and the inclusion of configuration interaction (CI) effects are important when simulating polarized absorption spectra for rare-earth doped compounds. In this work, we focus on how well the MD approach can account for the temperature dependence of the calculated absorption spectrum for Nd3+:YAG (yttrium aluminium garnet), using the standard MD pair-potential of the Born-Mayer-Huggins form. All simulated spectra are compared to the corresponding experimental spectra. The results indicate that the simple pair-potential must be replaced by a many-body potential to describe the motion of the ions sufficiently accurately