Regensburg 2013 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 38: SYMM: Computational Challenges in Scale-Bridging Modeling of Materials

CPP 38.1: Hauptvortrag

Donnerstag, 14. März 2013, 09:30–10:00, H1

Challenges for first-principles based computation of properties of oxide materials — •Karsten Albe — TU Darmstadt, FB 11, FG Materialmodellierung, Petersenstr. 32, D-64287 Darmstadt

Calculations based on density functional theory (DFT) have been the mainstay of theoretical studies of the properties of semiconductor and oxide materials over the past few decades. Despite of their significant successes, challenges remain in adapting these methods for predictive simulations that are quantitatively useful in predicting complex device properties. Increasing computing power and improved theoretical methods taking advantage of ever more powerful computer hardware offer the possibility that computational modelling may finally allow a virtual materials design by truly predictive simulations. In this contribution, I will give examples for successes and failures in calculating bulk, point defect and surface properties of transparent conducting as well as ferroelectric oxides and describe the remaining challenges.