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• W2901771050 abstract "As the prototype of MB6 (M = alkaline-earth and rare-earth metals) compounds, YB6 possesses the highest superconducting critical temperature in this family at the ambient pressure. Here, we performed a first principle exploration on the chemical bonding states and the corresponding electronic properties of YB6 at high pressure. Two phases with Cmcm and I4/mmm space groups are predicted using CALYPSO method, energetically more stable than the previously proposed structures. The B covalent network is eventually evolved from B6 octahedron in the cubic Pm-3m phase to B24 unit in I4/mmm phase. The calculated electron–phonon coupling parameters show that the contribution of B is significantly increased by the high-pressure effect in Cmcm and I4/mmm structure, contrary to that in Pm-3m structure. Further calculations of electron–phonon coupling indicate that the high-pressure phases are likely superconducting with the major contribution by boron phonon vibration." @default.
• W2901771050 created "2018-11-29" @default.
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• W2901771050 date "2018-11-19" @default.
• W2901771050 modified "2023-10-14" @default.
• W2901771050 title "High-Pressure Evolution of Unexpected Chemical Bonding and Promising Superconducting Properties of YB₆" @default.
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• W2901771050 doi "https://doi.org/10.1021/acs.jpcc.8b08017" @default.
• W2901771050 hasPublicationYear "2018" @default.
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