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Bochum 2015 – wissenschaftliches Programm

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SYOT: Symposium Plasma und Optische Technologien

SYOT 2: Plasma und Optische Technologien II

SYOT 2.6: Hauptvortrag

Dienstag, 3. März 2015, 17:00–17:30, HZO 80

Computational approach to the design of amorphous metal oxide coatings for optical applicationsThomas Frauenheim1, •Thomas Köhler1, Detlev Ristau2, Henrik Ehlers2, Marcus Turowski2, Marc Landmann3, and Eva Rauls31University of Bremen, BCCMS, 28359 Bremen — 2Laser Zentrum Hannover e.V., 30419 Hannover — 3University of Paderborn, 33098 Paderborn

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).

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