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• W2982447646 abstract "Abstract Inspired by the diverse properties of sulfur hydrides and phosphorus hydrides, we combine first-principles calculations with structure prediction to search for stable structures of Li−P−H ternary compounds at high pressures with the aim of finding novel superconductors. It is found that phosphorus hydrides can be stabilized under pressure via additional doped lithium. Four stable stoichiometries LiPH 3 , LiPH 4 , LiPH 6 , and LiPH 7 are uncovered in the pressure range of 100–300 GPa. Notably, we find an atomic LiPH 6 with $$Pmoverline 3$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:mi>P</mml:mi> <mml:mi>m</mml:mi> <mml:mover> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> <mml:mo>¯</mml:mo> </mml:mover> </mml:mrow> </mml:math> symmetry which is predicted to be a potential high-temperature superconductor with a T c value of 150–167 K at 200 GPa and the T c decreases upon compression. All the predicted stable ternary hydrides contain the P–H covalent frameworks with ionic lithium staying beside, but not for $$Pmoverline 3$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:mi>P</mml:mi> <mml:mi>m</mml:mi> <mml:mover> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> <mml:mo>¯</mml:mo> </mml:mover> </mml:mrow> </mml:math> -LiPH 6 . We proposed a possible synthesis route for ternary lithium phosphorus hydrides: LiP + H 2 → LiPH n , which could provide helpful and clear guidance to further experimental studies. Our work may provide some advice on further investigations on ternary superconductive hydrides at high pressure." @default.
• W2982447646 created "2019-11-08" @default.
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• W2982447646 date "2019-10-30" @default.
• W2982447646 modified "2023-10-17" @default.
• W2982447646 title "Ternary superconducting cophosphorus hydrides stabilized via lithium" @default.
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• W2982447646 doi "https://doi.org/10.1038/s41524-019-0244-6" @default.
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