Regensburg 2007 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 13: Poster 1

HL 13.5: Poster

Monday, March 26, 2007, 15:00–17:30, Poster A

Investigating the properties of ternary chalcogenide alloys with Density Functional Theory employing PAW potentials — •Pascal Rausch, Stephan Kremers, and Matthias Wuttig — I. Physikalisches Institut (1A), RWTH Aachen, 52056 Aachen

For modern data storage applications like PC-RAMs, phase change alloys play a crucial role. In order to understand physical properties of suitable materials, e.g. the electronic band structures, first principles calculations have proven to yield valuable insight. The ultimate goal is to deduce design rules for phase change alloys with superior properties. To perform density functional calculations, the use of pseudopotentials is necessary. Trouiller-Martins/Hamann type pseudopotentials are well established, but to refine the methods, so called Plane Augmented Wave (PAW) pseudopotentials are an interesting option. They provide the same numerical efficiency while keeping the correct physical information in the core region. PAW were used to perform calculations on materials such as Ge₁Sb₂Te₄ or GeTe to validate their effectiveness. In addition new ternary chalcogenide materials, which show slow converging behaviour using Trouiller-Martins/Hamann type pseudopotentials, were investigated with respect to their electronic structure.