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Issue 11, 2016
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Investigation of new phases in the Ba–Si phase diagram under high pressure using ab initio structural search

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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.

Graphical abstract: Investigation of new phases in the Ba–Si phase diagram under high pressure using ab initio structural search

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Publication details

The article was received on 24 Dec 2015, accepted on 15 Feb 2016 and first published on 15 Feb 2016


Article type: Paper
DOI: 10.1039/C5CP07962D
Citation: Phys. Chem. Chem. Phys., 2016,18, 8108-8114
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    Investigation of new phases in the Ba–Si phase diagram under high pressure using ab initio structural search

    J. Shi, W. Cui, J. A. Flores-Livas, A. San-Miguel, S. Botti and M. A. L. Marques, Phys. Chem. Chem. Phys., 2016, 18, 8108
    DOI: 10.1039/C5CP07962D

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