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Regensburg 2013 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 18: Computational Materials Modelling - Phase Stability I

MM 18.3: Talk

Tuesday, March 12, 2013, 10:45–11:00, H24

Crystal structure prediction and electronic properties of Li-based ternary compounds — •Maia G. Vergniory1, Miguel A. L. Marques2, Silvana Botti2, Max Amsler3, Stefan Goedecker3, Irais Valencia2, Antonio Sanna1, Evgueni V. Chulkov4, Arthur Ernst1, Aldo H. Romero1, and Eberhard K. U. Gross11Max Planck Institute of Microstructure Physics, 06120 Halle, Germany — 2Universite de Lyon, F-69000 Lyon, France and LPMCN, CNRS, UMR 5586, Universite Lyon 1, F-69622 Villeurbanne, France — 3Department of Physics, Universitaet Basel, Klingelbergstr. 82, 4056 Basel, Switzerland — 4Donostia International Physics Center, 20018 Donostia-San Sebastian, Spain

On the basis of ab initio first principles and using the Minimal Hopping Algorithm we predict the crystal structure of non synthesized LiYZ (Y=Au,Ag, Z=Te,Se) based ternary compounds. We find that, as distinct from expectation, the crystal structure depends strongly on the composition, thus every compound belongs to a different symmetry group and has complexly different electronic properties. We will analyze the fundamental physics below these features considering the calculated ground state structure.

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