Computational approach to the design of amorphous metal oxide coatings for optical applications
Jahrestagung der DPG und DPG-Frühjahrstagung
2.-5. März
Bochum
2015
Type: Konferenzbeitrag
Abstract
There is considerable interest at development of novel control strategies for ion beam sputtering (IBS) deposition of ternary metal oxide thin films at given refractive indices and mixture ratios. A combined approach of classical and density functional theory based techniques is applied to study the structural properties of amorphous metal oxides. The disordered phases are accurately modeled by quantum mechanical based molecular dynamics. The equivalence to experimentally characterized amorphous phases is demonstrated by atomic structure factors and radial pair-distribution functions. The electronic properties and the linear optical response of the generated structures are computationally characterized at experimental accuracy by using non-local hybrid functional DFT, many-body perturbation theory and random phase approximation (RPA).