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MM: Fachverband Metall- und Materialphysik

MM 54: Computational Materials Modelling VIII - Functional materials

MM 54.3: Vortrag

Donnerstag, 3. April 2014, 12:30–12:45, IFW D

An ab-initio study of muscovite mica — •Anoop kishore Vatti, Mira Todorova, and Jörg Neugebauer — Max-Planck-Insitut für Eisenforschung GmbH, Düsseldorf, Germany

Muscovite mica is the most significant phyllosillicate mineral in the mica series. It is widely used as a substrate in various experiments investigating the structure of water, because it is easily cleaved yielding an atomically smooth surface structure. We perform density-functional theory calculations to study the bulk and surface properties of muscovite mica using both the Local Density Approximation (LDA) and the Generalized Gradient Approximation (PBE-GGA). Inclusion of the semi-empirical dispersion correction of Grimme (vdW-D2) turns out to be essential in order to achieve an accurate description of the system. The structural parameters,elastic constants and electronic structure of muscovite mica will be discussed, as well as the thermodynamic stability of different surface terminations.