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

Authors: J. Shi, W. Cui, J.A. Flores-Livas, A. San-Miguel, S. Botti, and M.A.L. Marques

Ref.: Phys. Chem. Chem. Phys. 18, 8108-8114 (2016)

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 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.

Citations: 7 (Google scholar)

DOI: 10.1039/C5CP07962D

Bibtex:

@article{Shi_2016,
	doi = {10.1039/c5cp07962d},
	url = {https://doi.org/10.1039%2Fc5cp07962d},
	year = 2016,
	publisher = {Royal Society of Chemistry ({RSC})},
	volume = {18},
	number = {11},
	pages = {8108--8114},
	author = {Jingming Shi and Wenwen Cui and Jos{\'{e}} A. Flores-Livas and Alfonso San-Miguel and Silvana Botti and Miguel A. L. Marques},
	title = {Investigation of new phases in the Ba{\textendash}Si phase diagram under high pressure using ab initio structural search},
	journal = {Physical Chemistry Chemical Physics}
}