Regensburg 2013 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 18: Computational Materials Modelling - Phase Stability I
MM 18.3: Vortrag
Dienstag, 12. März 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. Gross1 — 1Max 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.