As one of the most prototypical-type compounds, barium halide shared the cubic structure with-3symmetry for BaClor orthorhombic structure withsymmetry for BaBrat ambient pressure. In this work, we explored the crystal structures of BaCland BaBrunder high pressure. We predicted a thermodynamically more favored structure with orthorhombicsymmetry for both BaCland BaBr, at 74 and 47 GPa, respectively. Our simulations reveal that the metallic feature ofBaClandBaBrunder high pressure. The present results improve the understanding of high-pressure structures ofcompounds at extremely high-pressure conditions.
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| http://dx.doi.org/10.1088/1361-648X/ac6b08 | DOI Listing |
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