Dresden 2011 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 21: Topical Session Electron Theory I

MM 21.3: Topical Talk

Wednesday, March 16, 2011, 12:00–12:30, IFW A

From electronic structure to real materials properties: Concepts and realization — •Stefan Müller — Technische Universität Hamburg-Harburg, Institut für Keramische Hochleistungswerkstoffe, Denickestr. 15, D-21073 Hamburg

Due to their predictive power, methods based on electronic structure theory are more and more applied for modelling real materials properties within a quantum mechanical framework. From a technical point of view, the vision behind is the design of functional materials with special properties before expensive experiments are performed. For this, the combination of different methods is a must to describe materials' behaviour from the atom up to the microstructure. In this contribution, recent developments, possibilities and limitations to study real materials properties by first-principles methods will be discussed. It will be shown that the application of an atomistic approach to materials allows for the quantitative description of properties, e.g. ordering parameters and phase boundaries, defects and dislocation behaviour, compressibility and elastic constants or piezo-response tensors and dielectric constants. Regarding systems, the examples reach from metal alloys and adsorption systems to niobates and hybrid materials.