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Updated: Jan 31, 2026

Synthesis and Microdiffraction at Extreme Pressures and Temperatures
Published on: October 7, 2013
Exploration of high-pressure structural transition and electronic properties of BaFe2S3
Panlong Kong1,2,3, Jingjing Wang4, Yuanyuan Jin1
1Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, People's Republic of China.
Abstract:
The iron-based compound BaFe2S3 has received considerable attention in recent years due to its unique electronic properties with important applications. But, there has been relatively little attention devoted to the structure evolution of BaFe2S3 under high pressure. Here, we report a detailed theoretical study of the structural, electronic and sound velocity properties of BaFe2S3 under high pressure by CALYPSO structure search method in combination with the first-principles calculations. We have uncovered three novel structures of BaFe2S3 under high pressure with space group P2221, Imm2, and C2/m symmetries. Theoretical calculations reveal that the structures of BaFe2S3 under high pressure satisfy the phase transition sequence of Cmcm → P2221 → Imm2 → C2/m, and the corresponding transition pressures are 31.6, 47.4 and 57.0 GPa, respectively. Our results enrich the high pressure phases of BaFe2S3 and will stimulate future experiments to synthesize these new phases.
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