Structural properties of erbium-activated silica-titania glasses: modeling by molecular dynamics method

摘要

Abstract: Here, we use molecular dynamics simulation to reconstruct a silica-titania glass with a Ti/Si atomic ratio of 8.5% activated by 0.7 at% of erbium. These quantities are chosen because they give both refractive index and optically ions concentration suitable for applications. We use a modified Born-Mayer-Huggins potential taking into account a three- body interaction. The distribution of TiO$-4$/ and SiO$-4$/ units as well as the bridging to non-bridging oxygen ratios are evaluated. The local environment of rare-earth ions is also analyzed. In particular, the clustering of erbium is discussed. From the simulated structure, the crystal-field strength is computed and discussed according to the Er$+3$PLU$/ local environment. Finally, results are compared with information obtained by Raman and photoluminescence spectra.!24