Dresden 2017 – wissenschaftliches Programm
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KR: Fachgruppe Kristallographie
KR 3: Crystallography - poster session
KR 3.2: Poster
Mittwoch, 22. März 2017, 18:00–20:00, P4
Investigation of new phases in the Ba-Si phase diagram under high pressure by ab initio structural search — •Jingming Shi1, Wenwen Cui1, José Flores-Livas2, Alfonso San-Miguel1, Silvana Botti3,1, and Miguel Marques4,1 — 1Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France — 2Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland — 3Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany — 4Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany
Barium silicides are versatile materials that have attracted attention for a variety of applications in electronics and optoelectronics. Using an unbiased structural search based on a particle-swarm optimization algorithm combined with density functional theory calculations, we investigate systematically the ground-state phase stability and structural diversity of Ba–Si binaries under high pressure. The phase diagram turns out to be quite intricate, with several compositions stabilizing/destabilizing as a function of pressure. In particular, we identify novel phases of BaSi, BaSi2, BaSi3, and BaSi5 that might be synthesizable experimentally over a wide range of pressures. Our results not only clarify and complete the previously known structural phase diagram, but also provide new insights for understanding the Ba–Si binary system.