title: Investigation of new phases in the Ba-Si phase diagram under high pressure using ab initio structural search.
abstract: 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 the 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.
authors.affiliation: Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France.
authors.forename: Jingming
authors.initials: J
authors.lastname: Shi
authors.affiliation: Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France.
authors.forename: Wenwen
authors.initials: W
authors.lastname: Cui
authors.affiliation: Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
authors.forename: José A
authors.initials: JA
authors.lastname: Flores-Livas
authors.affiliation: Institut Lumière Matière, UMR5306 Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France.
authors.forename: Alfonso
authors.initials: A
authors.lastname: San-Miguel
authors.affiliation: Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany. silvana.botti@uni-jena.de and European Theoretical Spectroscopy Facility.
authors.forename: Silvana
authors.initials: S
authors.lastname: Botti
authors.affiliation: Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, D-06099 Halle, Germany. miguel.marques@physik.uni-halle.de and European Theoretical Spectroscopy Facility.
authors.forename: Miguel A L
authors.initials: MA
authors.lastname: Marques